(2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoic acid

C21H22N2O4 — CID 7618910

IUPAC(2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)c1cccc2c1C(=O)N(c1ccccc1)C2)C(=O)O
InChIInChI=1S/C21H22N2O4/c1-3-13(2)18(21(26)27)22-19(24)16-11-7-8-14-12-23(20(25)17(14)16)15-9-5-4-6-10-15/h4-11,13,18H,3,12H2,1-2H3,(H,22,24)(H,26,27)/t13-,18+/m1/s1
InChIKeyYJGMCTQZQMPBKJ-ACJLOTCBSA-N
MW366.42 g/mol
LogP3.08
Rot. Bonds6

About (2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoic acid

(2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoic acid (PubChem CID 7618910) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoic acid
PubChem CID7618910
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)c1cccc2c1C(=O)N(c1ccccc1)C2)C(=O)O
InChIInChI=1S/C21H22N2O4/c1-3-13(2)18(21(26)27)22-19(24)16-11-7-8-14-12-23(20(25)17(14)16)15-9-5-4-6-10-15/h4-11,13,18H,3,12H2,1-2H3,(H,22,24)(H,26,27)/t13-,18+/m1/s1
InChIKeyYJGMCTQZQMPBKJ-ACJLOTCBSA-N
XLogP3.08
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoate
CID 7618909
2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]-2-phenylacetic acid
CID 4908239
3-methyl-2-[(9-oxofluorene-4-carbonyl)amino]pentanoic acid
CID 4907234
3-methyl-2-[[3-methyl-2-[(9-oxofluorene-4-carbonyl)amino]butanoyl]amino]pentanoic acid
CID 4966783
(2S,3R)-3-methyl-2-[(1-oxo-2,3-dihydroindene-4-carbonyl)amino]pentanoic acid
CID 101226222
(2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid
CID 61137536
2-(4-methoxyphenyl)-3-oxo-N-phenyl-1H-isoindole-4-carboxamide
CID 6619677
2-[(2-aminopyridine-3-carbonyl)amino]-3-methylpentanoic acid
CID 82546724
N,2-bis(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxamide
CID 46255708
(2S)-3-methyl-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid
CID 61172917
3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid
CID 119212163
3-methyl-2-[(1-phenylpyrazole-3-carbonyl)amino]pentanoic acid
CID 119211592

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoic acid (CID 7618910) is (2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoic acid is CC[C@@H](C)[C@H](NC(=O)c1cccc2c1C(=O)N(c1ccccc1)C2)C(=O)O.
What is the InChIKey of (2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoic acid?
The InChIKey is YJGMCTQZQMPBKJ-ACJLOTCBSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-13(2)18(21(26)27)22-19(24)16-11-7-8-14-12-23(20(25)17(14)16)15-9-5-4-6-10-15/h4-11,13,18H,3,12H2,1-2H3,(H,22,24)(H,26,27)/t13-,18+/m1/s1.
What are the key properties of (2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoic acid?
(2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoic acid has a molecular weight of 366.42 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 7618910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).