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

C21H21N2O4- — CID 7618909

IUPAC(2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoate
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)/p-1/t13-,18+/m1/s1
InChIKeyYJGMCTQZQMPBKJ-ACJLOTCBSA-M
MW365.41 g/mol
LogP1.74
Rot. Bonds6

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

(2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoate (PubChem CID 7618909) has the molecular formula C21H21N2O4- and a molecular weight of 365.41 g/mol. Its IUPAC name is (2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoate.

Molecular Properties

Compound Name(2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoate
PubChem CID7618909
Molecular FormulaC21H21N2O4-
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name(2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoate
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)/p-1/t13-,18+/m1/s1
InChIKeyYJGMCTQZQMPBKJ-ACJLOTCBSA-M
XLogP1.74
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoate?
The IUPAC name of (2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoate (CID 7618909) is (2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoate.
What is the SMILES notation for (2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoate?
The canonical SMILES for (2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoate 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]pentanoate?
The InChIKey is YJGMCTQZQMPBKJ-ACJLOTCBSA-M. 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)/p-1/t13-,18+/m1/s1.
What are the key properties of (2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoate?
(2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoate has a molecular weight of 365.41 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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]pentanoate is sourced from PubChem (CID 7618909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).