(2S)-4-hydroxy-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]butanoic acid

C15H22N2O4 — CID 107825731

IUPAC(2S)-4-hydroxy-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]butanoic acid
SMILESCc1cccc(C(C)C)c1NC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-9(2)11-6-4-5-10(3)13(11)17-15(21)16-12(7-8-18)14(19)20/h4-6,9,12,18H,7-8H2,1-3H3,(H,19,20)(H2,16,17,21)/t12-/m0/s1
InChIKeyDTDMQCZUFAISOQ-LBPRGKRZSA-N
MW294.35 g/mol
LogP2.08
Rot. Bonds6

About (2S)-4-hydroxy-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]butanoic acid

(2S)-4-hydroxy-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]butanoic acid (PubChem CID 107825731) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]butanoic acid
PubChem CID107825731
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2S)-4-hydroxy-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]butanoic acid
SMILESCc1cccc(C(C)C)c1NC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-9(2)11-6-4-5-10(3)13(11)17-15(21)16-12(7-8-18)14(19)20/h4-6,9,12,18H,7-8H2,1-3H3,(H,19,20)(H2,16,17,21)/t12-/m0/s1
InChIKeyDTDMQCZUFAISOQ-LBPRGKRZSA-N
XLogP2.08
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 81085361
(2R)-2-[(2-fluoro-6-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829274
2-methyl-3-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 62670099
1-butan-2-yl-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 45366518
1-(2-methyl-6-propan-2-ylphenyl)-3-pentan-3-ylurea
CID 47195278
1-[(2S)-3-methylbutan-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 51944614
(2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828556
2-cyclopropyl-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]acetic acid
CID 62711201
(2S)-2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid
CID 28508457
2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid
CID 61190244
N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 729062
3-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 28510886

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]butanoic acid (CID 107825731) is (2S)-4-hydroxy-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]butanoic acid is Cc1cccc(C(C)C)c1NC(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]butanoic acid?
The InChIKey is DTDMQCZUFAISOQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-9(2)11-6-4-5-10(3)13(11)17-15(21)16-12(7-8-18)14(19)20/h4-6,9,12,18H,7-8H2,1-3H3,(H,19,20)(H2,16,17,21)/t12-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]butanoic acid?
(2S)-4-hydroxy-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]butanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.08, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 107825731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).