(2S)-2-[(4-butylphenyl)carbamoylamino]propanoic acid

C14H20N2O3 — CID 2033300

IUPAC(2S)-2-[(4-butylphenyl)carbamoylamino]propanoic acid
SMILESCCCCc1ccc(NC(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-3-4-5-11-6-8-12(9-7-11)16-14(19)15-10(2)13(17)18/h6-10H,3-5H2,1-2H3,(H,17,18)(H2,15,16,19)/t10-/m0/s1
InChIKeyWCMOSLKJQILJRL-JTQLQIEISA-N
MW264.32 g/mol
LogP2.62
Rot. Bonds6

About (2S)-2-[(4-butylphenyl)carbamoylamino]propanoic acid

(2S)-2-[(4-butylphenyl)carbamoylamino]propanoic acid (PubChem CID 2033300) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S)-2-[(4-butylphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-butylphenyl)carbamoylamino]propanoic acid
PubChem CID2033300
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(2S)-2-[(4-butylphenyl)carbamoylamino]propanoic acid
SMILESCCCCc1ccc(NC(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-3-4-5-11-6-8-12(9-7-11)16-14(19)15-10(2)13(17)18/h6-10H,3-5H2,1-2H3,(H,17,18)(H2,15,16,19)/t10-/m0/s1
InChIKeyWCMOSLKJQILJRL-JTQLQIEISA-N
XLogP2.62
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-butylphenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(4-butylphenyl)carbamoylamino]propanoic acid (CID 2033300) is (2S)-2-[(4-butylphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-butylphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-butylphenyl)carbamoylamino]propanoic acid is CCCCc1ccc(NC(=O)N[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-butylphenyl)carbamoylamino]propanoic acid?
The InChIKey is WCMOSLKJQILJRL-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-4-5-11-6-8-12(9-7-11)16-14(19)15-10(2)13(17)18/h6-10H,3-5H2,1-2H3,(H,17,18)(H2,15,16,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-butylphenyl)carbamoylamino]propanoic acid?
(2S)-2-[(4-butylphenyl)carbamoylamino]propanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-butylphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 2033300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).