(2S)-2-[[(2S)-3-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C31H34N3O7P — CID 102072707

IUPAC(2S)-2-[[(2S)-3-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESC[C@H](CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C31H34N3O7P/c1-21(29(35)33-27(30(36)37)17-24-18-32-26-15-9-8-14-25(24)26)20-42(39,40)28(16-22-10-4-2-5-11-22)34-31(38)41-19-23-12-6-3-7-13-23/h2-15,18,21,27-28,32H,16-17,19-20H2,1H3,(H,33,35)(H,34,38)(H,36,37)(H,39,40)/t21-,27+,28-/m1/s1
InChIKeyGPZIZWRCTQKCRR-AOLGGSBGSA-N
MW591.60 g/mol
LogP4.68
Rot. Bonds13

About (2S)-2-[[(2S)-3-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S)-3-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 102072707) has the molecular formula C31H34N3O7P and a molecular weight of 591.60 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID102072707
Molecular FormulaC31H34N3O7P
Molecular Weight591.60 g/mol
Exact Mass591.21
IUPAC Name(2S)-2-[[(2S)-3-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESC[C@H](CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C31H34N3O7P/c1-21(29(35)33-27(30(36)37)17-24-18-32-26-15-9-8-14-25(24)26)20-42(39,40)28(16-22-10-4-2-5-11-22)34-31(38)41-19-23-12-6-3-7-13-23/h2-15,18,21,27-28,32H,16-17,19-20H2,1H3,(H,33,35)(H,34,38)(H,36,37)(H,39,40)/t21-,27+,28-/m1/s1
InChIKeyGPZIZWRCTQKCRR-AOLGGSBGSA-N
XLogP4.68
TPSA157.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.60
LogP ≤ 54.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 86308239
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
(2R)-2-[[(2S)-2-[[hydroxy-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18388964
[(2R)-2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 102376689
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 110187506
[3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-(naphthalen-2-ylmethyl)-3-oxopropyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 10747418
[2-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-phenylpentyl]-[1-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-phenylethyl]phosphinic acid
CID 100980312
3-(1H-indol-3-yl)-2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 3832057
(2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 15755326
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276
(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 26792976

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 102072707) is (2S)-2-[[(2S)-3-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is C[C@H](CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is GPZIZWRCTQKCRR-AOLGGSBGSA-N. The full InChI is InChI=1S/C31H34N3O7P/c1-21(29(35)33-27(30(36)37)17-24-18-32-26-15-9-8-14-25(24)26)20-42(39,40)28(16-22-10-4-2-5-11-22)34-31(38)41-19-23-12-6-3-7-13-23/h2-15,18,21,27-28,32H,16-17,19-20H2,1H3,(H,33,35)(H,34,38)(H,36,37)(H,39,40)/t21-,27+,28-/m1/s1.
What are the key properties of (2S)-2-[[(2S)-3-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(2S)-3-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 591.60 g/mol, XLogP of 4.68, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 102072707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).