(2S)-2-[methyl-[3-(2-methylpropyl)benzoyl]amino]butanedioic acid

C16H21NO5 — CID 90059112

IUPAC(2S)-2-[methyl-[3-(2-methylpropyl)benzoyl]amino]butanedioic acid
SMILESCC(C)Cc1cccc(C(=O)N(C)[C@@H](CC(=O)O)C(=O)O)c1
InChIInChI=1S/C16H21NO5/c1-10(2)7-11-5-4-6-12(8-11)15(20)17(3)13(16(21)22)9-14(18)19/h4-6,8,10,13H,7,9H2,1-3H3,(H,18,19)(H,21,22)/t13-/m0/s1
InChIKeyOXCWYYIHVQVVAJ-ZDUSSCGKSA-N
MW307.35 g/mol
LogP1.88
Rot. Bonds7

About (2S)-2-[methyl-[3-(2-methylpropyl)benzoyl]amino]butanedioic acid

(2S)-2-[methyl-[3-(2-methylpropyl)benzoyl]amino]butanedioic acid (PubChem CID 90059112) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (2S)-2-[methyl-[3-(2-methylpropyl)benzoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-[3-(2-methylpropyl)benzoyl]amino]butanedioic acid
PubChem CID90059112
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(2S)-2-[methyl-[3-(2-methylpropyl)benzoyl]amino]butanedioic acid
SMILESCC(C)Cc1cccc(C(=O)N(C)[C@@H](CC(=O)O)C(=O)O)c1
InChIInChI=1S/C16H21NO5/c1-10(2)7-11-5-4-6-12(8-11)15(20)17(3)13(16(21)22)9-14(18)19/h4-6,8,10,13H,7,9H2,1-3H3,(H,18,19)(H,21,22)/t13-/m0/s1
InChIKeyOXCWYYIHVQVVAJ-ZDUSSCGKSA-N
XLogP1.88
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-3-(2-methylpropyl)benzamide
CID 59462491
N,3-bis(2-methylpropyl)benzamide
CID 176945198
N-[2-[bis[2-[methyl-[3-(2-methylpropyl)benzoyl]amino]ethyl]amino]ethyl]-N-methyl-3-propylbenzamide
CID 155097548
3-(2-methylpropyl)benzamide
CID 23130390
2-[benzoyl(methyl)amino]pentanedioic acid
CID 174836682
fluoro 3-(2-methylpropyl)benzoate
CID 176661814
3-amino-4-methyl-1-[3-(2-methylpropyl)phenyl]pentan-1-one
CID 116606467
(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoic acid
CID 18663513
N,N-dimethyl-3-(2-methylpropyl)benzenecarbothioamide
CID 23333039
(3S)-3-[benzoyl(methyl)amino]butanoic acid
CID 98014257
3-(chloromethyl)-N-methyl-N-(2-methylpropyl)benzamide
CID 43271895
2-(2-methoxyphenyl)-1-[3-(2-methylpropyl)phenyl]ethanone
CID 116543131

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[3-(2-methylpropyl)benzoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[methyl-[3-(2-methylpropyl)benzoyl]amino]butanedioic acid (CID 90059112) is (2S)-2-[methyl-[3-(2-methylpropyl)benzoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[methyl-[3-(2-methylpropyl)benzoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[methyl-[3-(2-methylpropyl)benzoyl]amino]butanedioic acid is CC(C)Cc1cccc(C(=O)N(C)[C@@H](CC(=O)O)C(=O)O)c1.
What is the InChIKey of (2S)-2-[methyl-[3-(2-methylpropyl)benzoyl]amino]butanedioic acid?
The InChIKey is OXCWYYIHVQVVAJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO5/c1-10(2)7-11-5-4-6-12(8-11)15(20)17(3)13(16(21)22)9-14(18)19/h4-6,8,10,13H,7,9H2,1-3H3,(H,18,19)(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-2-[methyl-[3-(2-methylpropyl)benzoyl]amino]butanedioic acid?
(2S)-2-[methyl-[3-(2-methylpropyl)benzoyl]amino]butanedioic acid has a molecular weight of 307.35 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[3-(2-methylpropyl)benzoyl]amino]butanedioic acid is sourced from PubChem (CID 90059112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).