(3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid

C14H18N2O5 — CID 22807550

IUPAC(3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](N)CC(=O)O)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-16(13(19)10(15)8-12(17)18)11(14(20)21)7-9-5-3-2-4-6-9/h2-6,10-11H,7-8,15H2,1H3,(H,17,18)(H,20,21)/t10-,11-/m0/s1
InChIKeyFSHGQZDWJMRLFU-QWRGUYRKSA-N
MW294.31 g/mol
LogP-0.06
Rot. Bonds7

About (3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid (PubChem CID 22807550) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid
PubChem CID22807550
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](N)CC(=O)O)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-16(13(19)10(15)8-12(17)18)11(14(20)21)7-9-5-3-2-4-6-9/h2-6,10-11H,7-8,15H2,1H3,(H,17,18)(H,20,21)/t10-,11-/m0/s1
InChIKeyFSHGQZDWJMRLFU-QWRGUYRKSA-N
XLogP-0.06
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid
CID 154004166
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoic acid
CID 86751008
(2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid
CID 141058910
2-[[(2R)-2-amino-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoic acid
CID 146637688
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoic acid
CID 163831748
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid
CID 22065908
(2S)-2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-formylamino]-4-oxobutanoic acid
CID 22839137
(2S)-2-[acetyl-[(3S)-3-amino-4-(dimethylamino)-4-oxobutyl]amino]-3-phenylpropanoic acid
CID 10568810
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
(2R)-2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-phenylpropanamide
CID 78985610

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid (CID 22807550) is (3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid is CN(C(=O)[C@@H](N)CC(=O)O)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid?
The InChIKey is FSHGQZDWJMRLFU-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-16(13(19)10(15)8-12(17)18)11(14(20)21)7-9-5-3-2-4-6-9/h2-6,10-11H,7-8,15H2,1H3,(H,17,18)(H,20,21)/t10-,11-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid has a molecular weight of 294.31 g/mol, XLogP of -0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 22807550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).