[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy-[(1R)-3-methyl-1-[[(2S)-1-oxo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propan-2-yl]amino]butyl]phosphinic acid

C29H40N3O9P — CID 5487348

IUPAC[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy-[(1R)-3-methyl-1-[[(2S)-1-oxo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propan-2-yl]amino]butyl]phosphinic acid
SMILESCOC(=O)[C@H](Cc1ccccc1)OP(=O)(O)[C@H](CC(C)C)N[C@@H](C)C(=O)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H40N3O9P/c1-19(2)16-25(42(37,38)41-24(28(35)39-5)17-22-12-8-6-9-13-22)30-20(3)26(33)32-27(34)21(4)31-29(36)40-18-23-14-10-7-11-15-23/h6-15,19-21,24-25,30H,16-18H2,1-5H3,(H,31,36)(H,37,38)(H,32,33,34)/t20-,21-,24-,25+/m0/s1
InChIKeyHLJZNCINMYDAOE-WIHVIGOGSA-N
MW605.63 g/mol
LogP3.28
Rot. Bonds15

About [(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy-[(1R)-3-methyl-1-[[(2S)-1-oxo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propan-2-yl]amino]butyl]phosphinic acid

[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy-[(1R)-3-methyl-1-[[(2S)-1-oxo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propan-2-yl]amino]butyl]phosphinic acid (PubChem CID 5487348) has the molecular formula C29H40N3O9P and a molecular weight of 605.63 g/mol. Its IUPAC name is [(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy-[(1R)-3-methyl-1-[[(2S)-1-oxo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propan-2-yl]amino]butyl]phosphinic acid.

Molecular Properties

Compound Name[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy-[(1R)-3-methyl-1-[[(2S)-1-oxo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propan-2-yl]amino]butyl]phosphinic acid
PubChem CID5487348
Molecular FormulaC29H40N3O9P
Molecular Weight605.63 g/mol
Exact Mass605.25
IUPAC Name[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy-[(1R)-3-methyl-1-[[(2S)-1-oxo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propan-2-yl]amino]butyl]phosphinic acid
SMILESCOC(=O)[C@H](Cc1ccccc1)OP(=O)(O)[C@H](CC(C)C)N[C@@H](C)C(=O)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H40N3O9P/c1-19(2)16-25(42(37,38)41-24(28(35)39-5)17-22-12-8-6-9-13-22)30-20(3)26(33)32-27(34)21(4)31-29(36)40-18-23-14-10-7-11-15-23/h6-15,19-21,24-25,30H,16-18H2,1-5H3,(H,31,36)(H,37,38)(H,32,33,34)/t20-,21-,24-,25+/m0/s1
InChIKeyHLJZNCINMYDAOE-WIHVIGOGSA-N
XLogP3.28
TPSA169.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.63
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[hydroxy-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoic acid
CID 5492457
benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 54326340
benzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate
CID 15855202
benzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate
CID 10426575
benzyl N-[3-methyl-1-[methyl(prop-2-enoxy)phosphoryl]butyl]carbamate
CID 10020078
2-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxy-3-phenylpropanoic acid
CID 53360606
methyl (2S)-3-methyl-2-[[(2R)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 14581841
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methoxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 12074004
benzyl N-[(2R)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15296014
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709
benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
CID 5491980

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy-[(1R)-3-methyl-1-[[(2S)-1-oxo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propan-2-yl]amino]butyl]phosphinic acid?
The IUPAC name of [(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy-[(1R)-3-methyl-1-[[(2S)-1-oxo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propan-2-yl]amino]butyl]phosphinic acid (CID 5487348) is [(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy-[(1R)-3-methyl-1-[[(2S)-1-oxo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propan-2-yl]amino]butyl]phosphinic acid.
What is the SMILES notation for [(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy-[(1R)-3-methyl-1-[[(2S)-1-oxo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propan-2-yl]amino]butyl]phosphinic acid?
The canonical SMILES for [(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy-[(1R)-3-methyl-1-[[(2S)-1-oxo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propan-2-yl]amino]butyl]phosphinic acid is COC(=O)[C@H](Cc1ccccc1)OP(=O)(O)[C@H](CC(C)C)N[C@@H](C)C(=O)NC(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of [(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy-[(1R)-3-methyl-1-[[(2S)-1-oxo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propan-2-yl]amino]butyl]phosphinic acid?
The InChIKey is HLJZNCINMYDAOE-WIHVIGOGSA-N. The full InChI is InChI=1S/C29H40N3O9P/c1-19(2)16-25(42(37,38)41-24(28(35)39-5)17-22-12-8-6-9-13-22)30-20(3)26(33)32-27(34)21(4)31-29(36)40-18-23-14-10-7-11-15-23/h6-15,19-21,24-25,30H,16-18H2,1-5H3,(H,31,36)(H,37,38)(H,32,33,34)/t20-,21-,24-,25+/m0/s1.
What are the key properties of [(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy-[(1R)-3-methyl-1-[[(2S)-1-oxo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propan-2-yl]amino]butyl]phosphinic acid?
[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy-[(1R)-3-methyl-1-[[(2S)-1-oxo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propan-2-yl]amino]butyl]phosphinic acid has a molecular weight of 605.63 g/mol, XLogP of 3.28, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy-[(1R)-3-methyl-1-[[(2S)-1-oxo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propan-2-yl]amino]butyl]phosphinic acid is sourced from PubChem (CID 5487348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).