4-O-benzyl 1-O-methyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxoethyl)butanedioate

C22H30N2O8 — CID 88562474

IUPAC4-O-benzyl 1-O-methyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxoethyl)butanedioate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@@H](CC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C22H30N2O8/c1-14(23-21(29)32-22(2,3)4)18(26)24-17(20(28)30-5)16(11-12-25)19(27)31-13-15-9-7-6-8-10-15/h6-10,12,14,16-17H,11,13H2,1-5H3,(H,23,29)(H,24,26)/t14-,16+,17-/m0/s1
InChIKeyAWGPNHNASCNUMY-UAGQMJEPSA-N
MW450.49 g/mol
LogP1.51
Rot. Bonds10

About 4-O-benzyl 1-O-methyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxoethyl)butanedioate

4-O-benzyl 1-O-methyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxoethyl)butanedioate (PubChem CID 88562474) has the molecular formula C22H30N2O8 and a molecular weight of 450.49 g/mol. Its IUPAC name is 4-O-benzyl 1-O-methyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxoethyl)butanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-methyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxoethyl)butanedioate
PubChem CID88562474
Molecular FormulaC22H30N2O8
Molecular Weight450.49 g/mol
Exact Mass450.20
IUPAC Name4-O-benzyl 1-O-methyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxoethyl)butanedioate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@@H](CC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C22H30N2O8/c1-14(23-21(29)32-22(2,3)4)18(26)24-17(20(28)30-5)16(11-12-25)19(27)31-13-15-9-7-6-8-10-15/h6-10,12,14,16-17H,11,13H2,1-5H3,(H,23,29)(H,24,26)/t14-,16+,17-/m0/s1
InChIKeyAWGPNHNASCNUMY-UAGQMJEPSA-N
XLogP1.51
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
4-O-benzyl 1-O-methyl (2S,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)butanedioate
CID 59108919
benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859
1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate
CID 59932699
5-O-benzyl 1-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanedioate
CID 118896855
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 129388330
benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate
CID 70626757
methyl 3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 577450
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 59680880

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-methyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxoethyl)butanedioate?
The IUPAC name of 4-O-benzyl 1-O-methyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxoethyl)butanedioate (CID 88562474) is 4-O-benzyl 1-O-methyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxoethyl)butanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-methyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxoethyl)butanedioate?
The canonical SMILES for 4-O-benzyl 1-O-methyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxoethyl)butanedioate is COC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@@H](CC=O)C(=O)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 1-O-methyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxoethyl)butanedioate?
The InChIKey is AWGPNHNASCNUMY-UAGQMJEPSA-N. The full InChI is InChI=1S/C22H30N2O8/c1-14(23-21(29)32-22(2,3)4)18(26)24-17(20(28)30-5)16(11-12-25)19(27)31-13-15-9-7-6-8-10-15/h6-10,12,14,16-17H,11,13H2,1-5H3,(H,23,29)(H,24,26)/t14-,16+,17-/m0/s1.
What are the key properties of 4-O-benzyl 1-O-methyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxoethyl)butanedioate?
4-O-benzyl 1-O-methyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxoethyl)butanedioate has a molecular weight of 450.49 g/mol, XLogP of 1.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-methyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxoethyl)butanedioate is sourced from PubChem (CID 88562474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).