4-[[[[(2S)-2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid

C28H42N4O9 — CID 67122748

IUPAC4-[[[[(2S)-2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CC1CCN(C(=O)O)CC1)NC(=O)[C@@](N)(CC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H42N4O9/c1-26(2,3)40-23(35)28(29,16-21(33)39-18-20-10-8-7-9-11-20)22(34)30-32(25(38)41-27(4,5)6)17-19-12-14-31(15-13-19)24(36)37/h7-11,19H,12-18,29H2,1-6H3,(H,30,34)(H,36,37)/t28-/m0/s1
InChIKeyBCVHCCZXFYLKLH-NDEPHWFRSA-N
MW578.66 g/mol
LogP2.82
Rot. Bonds8

About 4-[[[[(2S)-2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid

4-[[[[(2S)-2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid (PubChem CID 67122748) has the molecular formula C28H42N4O9 and a molecular weight of 578.66 g/mol. Its IUPAC name is 4-[[[[(2S)-2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[[(2S)-2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid
PubChem CID67122748
Molecular FormulaC28H42N4O9
Molecular Weight578.66 g/mol
Exact Mass578.30
IUPAC Name4-[[[[(2S)-2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CC1CCN(C(=O)O)CC1)NC(=O)[C@@](N)(CC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H42N4O9/c1-26(2,3)40-23(35)28(29,16-21(33)39-18-20-10-8-7-9-11-20)22(34)30-32(25(38)41-27(4,5)6)17-19-12-14-31(15-13-19)24(36)37/h7-11,19H,12-18,29H2,1-6H3,(H,30,34)(H,36,37)/t28-/m0/s1
InChIKeyBCVHCCZXFYLKLH-NDEPHWFRSA-N
XLogP2.82
TPSA177.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.66
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[[[(2S)-2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]amino]amino]methyl]piperidine-1-carboxylic acid
CID 67122790
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
tert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 22894079
benzyl 4-[[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate
CID 157021734
benzyl 4-[[4-acetyloxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate
CID 139906718
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
4-O-benzyl 1-O-methyl (2R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]butanedioate
CID 58474180
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963

Frequently Asked Questions

What is the IUPAC name of 4-[[[[(2S)-2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[[[(2S)-2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid (CID 67122748) is 4-[[[[(2S)-2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[[[(2S)-2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[[[(2S)-2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid is CC(C)(C)OC(=O)N(CC1CCN(C(=O)O)CC1)NC(=O)[C@@](N)(CC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 4-[[[[(2S)-2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid?
The InChIKey is BCVHCCZXFYLKLH-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H42N4O9/c1-26(2,3)40-23(35)28(29,16-21(33)39-18-20-10-8-7-9-11-20)22(34)30-32(25(38)41-27(4,5)6)17-19-12-14-31(15-13-19)24(36)37/h7-11,19H,12-18,29H2,1-6H3,(H,30,34)(H,36,37)/t28-/m0/s1.
What are the key properties of 4-[[[[(2S)-2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid?
4-[[[[(2S)-2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid has a molecular weight of 578.66 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[(2S)-2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67122748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).