(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

C15H18N2O7 — CID 70372183

IUPAC(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESC[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C15H18N2O7/c1-9(14(21)22)16-13(20)11(7-12(18)19)17-15(23)24-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,16,20)(H,17,23)(H,18,19)(H,21,22)/t9-,11+/m1/s1
InChIKeyPHCDXYTUMMGSMR-KOLCDFICSA-N
MW338.32 g/mol
LogP0.35
Rot. Bonds8

About (3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 70372183) has the molecular formula C15H18N2O7 and a molecular weight of 338.32 g/mol. Its IUPAC name is (3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID70372183
Molecular FormulaC15H18N2O7
Molecular Weight338.32 g/mol
Exact Mass338.11
IUPAC Name(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESC[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C15H18N2O7/c1-9(14(21)22)16-13(20)11(7-12(18)19)17-15(23)24-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,16,20)(H,17,23)(H,18,19)(H,21,22)/t9-,11+/m1/s1
InChIKeyPHCDXYTUMMGSMR-KOLCDFICSA-N
XLogP0.35
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
(2S)-2-[[(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 12990551
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
(2R)-2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 45049858
(3S)-4-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]butanoic acid
CID 101067585
methyl (2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14777794
ethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 101093222
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid
CID 20833192
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (CID 70372183) is (3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is C[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is PHCDXYTUMMGSMR-KOLCDFICSA-N. The full InChI is InChI=1S/C15H18N2O7/c1-9(14(21)22)16-13(20)11(7-12(18)19)17-15(23)24-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,16,20)(H,17,23)(H,18,19)(H,21,22)/t9-,11+/m1/s1.
What are the key properties of (3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 338.32 g/mol, XLogP of 0.35, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 70372183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).