tert-butyl (2S)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-2-amino-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;oxoboranylphosphane;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid

C79H106BN18O15P — CID 159570951

About tert-butyl (2S)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-2-amino-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;oxoboranylphosphane;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid

tert-butyl (2S)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-2-amino-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;oxoboranylphosphane;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid (PubChem CID 159570951) has the molecular formula C79H106BN18O15P and a molecular weight of 1589.61 g/mol. Its IUPAC name is tert-butyl (2S)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-2-amino-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;oxoboranylphosphane;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (2S)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-2-amino-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;oxoboranylphosphane;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid
• PubChem CID: 159570951
• Molecular Formula: C79H106BN18O15P
• Molecular Weight: 1589.61 g/mol
• Exact Mass: 1588.79
• IUPAC Name: tert-butyl (2S)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-2-amino-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;oxoboranylphosphane;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)[C@@H](N)CNC(=O)c1cnn(CCc2ccc3c(n2)NCCC3)c1.CC(C)(C)OC(=O)[C@H](CN)NC(=O)OCc1ccccc1.CC(C)(C)OC(=O)[C@H](CNC(=O)c1cnn(CCc2ccc3c(n2)NCCC3)c1)NC(=O)OCc1ccccc1.O=BP.O=C(O)c1cnn(CCc2ccc3c(n2)NCCC3)c1
• InChI: InChI=1S/C29H36N6O5.C21H30N6O3.C15H22N2O4.C14H16N4O2.BH2OP/c1-29(2,3)40-27(37)24(34-28(38)39-19-20-8-5-4-6-9-20)17-31-26(36)22-16-32-35(18-22)15-13-23-12-11-21-10-7-14-30-25(21)33-23;1-21(2,3)30-20(29)17(22)12-24-19(28)15-11-25-27(13-15)10-8-16-7-6-14-5-4-9-23-18(14)26-16;1-15(2,3)21-13(18)12(9-16)17-14(19)20-10-11-7-5-4-6-8-11;19-14(20)11-8-16-18(9-11)7-5-12-4-3-10-2-1-6-15-13(10)17-12;2-1-3/h4-6,8-9,11-12,16,18,24H,7,10,13-15,17,19H2,1-3H3,(H,30,33)(H,31,36)(H,34,38);6-7,11,13,17H,4-5,8-10,12,22H2,1-3H3,(H,23,26)(H,24,28);4-8,12H,9-10,16H2,1-3H3,(H,17,19);3-4,8-9H,1-2,5-7H2,(H,15,17)(H,19,20);3H2/t24-;17-;12-;;/m000../s1
• InChIKey: MHUPPXPMPKBCCY-XWQDMSAOSA-N
• XLogP: 7.51
• TPSA: 448.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1589.61
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-2-amino-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;oxoboranylphosphane;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid?

The IUPAC name of tert-butyl (2S)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-2-amino-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;oxoboranylphosphane;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid (CID 159570951) is tert-butyl (2S)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-2-amino-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;oxoboranylphosphane;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for tert-butyl (2S)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-2-amino-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;oxoboranylphosphane;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid?

The canonical SMILES for tert-butyl (2S)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-2-amino-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;oxoboranylphosphane;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid is CC(C)(C)OC(=O)[C@@H](N)CNC(=O)c1cnn(CCc2ccc3c(n2)NCCC3)c1.CC(C)(C)OC(=O)[C@H](CN)NC(=O)OCc1ccccc1.CC(C)(C)OC(=O)[C@H](CNC(=O)c1cnn(CCc2ccc3c(n2)NCCC3)c1)NC(=O)OCc1ccccc1.O=BP.O=C(O)c1cnn(CCc2ccc3c(n2)NCCC3)c1.

What is the InChIKey of tert-butyl (2S)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-2-amino-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;oxoboranylphosphane;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid?

The InChIKey is MHUPPXPMPKBCCY-XWQDMSAOSA-N. The full InChI is InChI=1S/C29H36N6O5.C21H30N6O3.C15H22N2O4.C14H16N4O2.BH2OP/c1-29(2,3)40-27(37)24(34-28(38)39-19-20-8-5-4-6-9-20)17-31-26(36)22-16-32-35(18-22)15-13-23-12-11-21-10-7-14-30-25(21)33-23;1-21(2,3)30-20(29)17(22)12-24-19(28)15-11-25-27(13-15)10-8-16-7-6-14-5-4-9-23-18(14)26-16;1-15(2,3)21-13(18)12(9-16)17-14(19)20-10-11-7-5-4-6-8-11;19-14(20)11-8-16-18(9-11)7-5-12-4-3-10-2-1-6-15-13(10)17-12;2-1-3/h4-6,8-9,11-12,16,18,24H,7,10,13-15,17,19H2,1-3H3,(H,30,33)(H,31,36)(H,34,38);6-7,11,13,17H,4-5,8-10,12,22H2,1-3H3,(H,23,26)(H,24,28);4-8,12H,9-10,16H2,1-3H3,(H,17,19);3-4,8-9H,1-2,5-7H2,(H,15,17)(H,19,20);3H2/t24-;17-;12-;;/m000../s1.

What are the key properties of tert-butyl (2S)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-2-amino-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;oxoboranylphosphane;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid?

tert-butyl (2S)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-2-amino-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;oxoboranylphosphane;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid has a molecular weight of 1589.61 g/mol, XLogP of 7.51, 26 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;tert-butyl (2S)-2-amino-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate;oxoboranylphosphane;1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 159570951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).