2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]benzoic acid

C14H17NO5 — CID 11097895

IUPAC2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]benzoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccccc1C(=O)O)C(=O)O
InChIInChI=1S/C14H17NO5/c1-8(2)7-11(14(19)20)15-12(16)9-5-3-4-6-10(9)13(17)18/h3-6,8,11H,7H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyVKGNLIVJYDSALI-NSHDSACASA-N
MW279.29 g/mol
LogP1.61
Rot. Bonds6

About 2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]benzoic acid

2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]benzoic acid (PubChem CID 11097895) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]benzoic acid
PubChem CID11097895
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]benzoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccccc1C(=O)O)C(=O)O
InChIInChI=1S/C14H17NO5/c1-8(2)7-11(14(19)20)15-12(16)9-5-3-4-6-10(9)13(17)18/h3-6,8,11H,7H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyVKGNLIVJYDSALI-NSHDSACASA-N
XLogP1.61
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]benzoic acid (CID 11097895) is 2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]benzoic acid is CC(C)C[C@H](NC(=O)c1ccccc1C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]benzoic acid?
The InChIKey is VKGNLIVJYDSALI-NSHDSACASA-N. The full InChI is InChI=1S/C14H17NO5/c1-8(2)7-11(14(19)20)15-12(16)9-5-3-4-6-10(9)13(17)18/h3-6,8,11H,7H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)/t11-/m0/s1.
What are the key properties of 2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]benzoic acid?
2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]benzoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]benzoic acid is sourced from PubChem (CID 11097895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).