(2S)-3-methyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid

C15H22N2O3 — CID 28508833

IUPAC(2S)-3-methyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
SMILESCC(C)c1ccccc1NC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C15H22N2O3/c1-9(2)11-7-5-6-8-12(11)16-15(20)17-13(10(3)4)14(18)19/h5-10,13H,1-4H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyIMMLHFFCPAHZOO-ZDUSSCGKSA-N
MW278.35 g/mol
LogP3.04
Rot. Bonds5

About (2S)-3-methyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid

(2S)-3-methyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid (PubChem CID 28508833) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
PubChem CID28508833
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S)-3-methyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
SMILESCC(C)c1ccccc1NC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C15H22N2O3/c1-9(2)11-7-5-6-8-12(11)16-15(20)17-13(10(3)4)14(18)19/h5-10,13H,1-4H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyIMMLHFFCPAHZOO-ZDUSSCGKSA-N
XLogP3.04
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3,3-dimethyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 61182098
(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-propan-2-ylphenyl)carbamoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 139801988
2,3-dimethyl-4-oxo-4-(2-propan-2-ylanilino)butanoic acid
CID 103496084
2-[(2,3-difluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61207863
2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 3546923
1-N,2-N,3-N,4-N-tetrakis(2-propan-2-ylphenyl)butane-1,2,3,4-tetracarboxamide
CID 67992289
(2R)-4-amino-4-oxo-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 107825672
N-(2-propan-2-ylphenyl)propanamide
CID 723442
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61183462
(2S)-2-[(3-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61194258
1-(2,3-dimethylphenyl)-3-(2-propan-2-ylphenyl)urea
CID 108991425
2-methyl-5-oxo-5-(2-propan-2-ylanilino)pentanoic acid
CID 112517159

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid (CID 28508833) is (2S)-3-methyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid is CC(C)c1ccccc1NC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid?
The InChIKey is IMMLHFFCPAHZOO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-9(2)11-7-5-6-8-12(11)16-15(20)17-13(10(3)4)14(18)19/h5-10,13H,1-4H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid?
(2S)-3-methyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 28508833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).