3-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzoic acid

C23H25N3O4 — CID 87912937

IUPAC3-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N(C)C#N)cc1
InChIInChI=1S/C23H25N3O4/c1-14(2)11-20(22(28)26(4)13-24)25-21(27)17-9-7-16(8-10-17)19-12-18(23(29)30)6-5-15(19)3/h5-10,12,14,20H,11H2,1-4H3,(H,25,27)(H,29,30)/t20-/m0/s1
InChIKeyMYMVUXBWUBOKDR-FQEVSTJZSA-N
MW407.47 g/mol
LogP3.44
Rot. Bonds7

About 3-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzoic acid

3-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzoic acid (PubChem CID 87912937) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzoic acid
PubChem CID87912937
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name3-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N(C)C#N)cc1
InChIInChI=1S/C23H25N3O4/c1-14(2)11-20(22(28)26(4)13-24)25-21(27)17-9-7-16(8-10-17)19-12-18(23(29)30)6-5-15(19)3/h5-10,12,14,20H,11H2,1-4H3,(H,25,27)(H,29,30)/t20-/m0/s1
InChIKeyMYMVUXBWUBOKDR-FQEVSTJZSA-N
XLogP3.44
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid
CID 87913014
4-chloro-3-[3-chloro-4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid
CID 87912957
3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide
CID 87912969
3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzoic acid
CID 87957847
N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(4-pyridin-4-ylpiperazin-1-yl)benzamide
CID 22893090
N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3,5-bis(furan-2-yl)benzamide
CID 87913003
N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2-pyrrolidin-1-ylethylsulfonyl)benzamide
CID 87454760
methyl 4-chloro-3-[5-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-pyridinyl]benzoate
CID 87912980
3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 87953139
N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzamide
CID 87953624
N-[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]-3-fluoro-4-methylbenzamide
CID 51950559
2-morpholin-4-ylethyl N-[4-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate
CID 87953171

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzoic acid?
The IUPAC name of 3-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzoic acid (CID 87912937) is 3-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N(C)C#N)cc1.
What is the InChIKey of 3-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzoic acid?
The InChIKey is MYMVUXBWUBOKDR-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-14(2)11-20(22(28)26(4)13-24)25-21(27)17-9-7-16(8-10-17)19-12-18(23(29)30)6-5-15(19)3/h5-10,12,14,20H,11H2,1-4H3,(H,25,27)(H,29,30)/t20-/m0/s1.
What are the key properties of 3-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzoic acid?
3-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzoic acid has a molecular weight of 407.47 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzoic acid is sourced from PubChem (CID 87912937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).