4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid

C14H17NO5 — CID 120615746

IUPAC4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
SMILESCCCC[C@H](NC(=O)c1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C14H17NO5/c1-2-3-4-11(14(19)20)15-12(16)9-5-7-10(8-6-9)13(17)18/h5-8,11H,2-4H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyVRFHQBYAUKHYKJ-NSHDSACASA-N
MW279.29 g/mol
LogP1.76
Rot. Bonds7

About 4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid

4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid (PubChem CID 120615746) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
PubChem CID120615746
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
SMILESCCCC[C@H](NC(=O)c1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C14H17NO5/c1-2-3-4-11(14(19)20)15-12(16)9-5-7-10(8-6-9)13(17)18/h5-8,11H,2-4H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyVRFHQBYAUKHYKJ-NSHDSACASA-N
XLogP1.76
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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(2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid
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(2S)-2-[(4-benzamidobenzoyl)amino]hexanoic acid
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(2S)-2-[(4-propan-2-ylsulfonylbenzoyl)amino]hexanoic acid
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(2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid
CID 107564279
2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120534623
(2R)-2-[(4-hydroxybenzoyl)amino]pentanoic acid
CID 107563370
4-(1-carboxypentadecylamino)benzoic acid
CID 57200267
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2-[(3-chlorobenzoyl)amino]hexanoic acid
CID 43386912

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid (CID 120615746) is 4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid is CCCC[C@H](NC(=O)c1ccc(C(=O)O)cc1)C(=O)O.
What is the InChIKey of 4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid?
The InChIKey is VRFHQBYAUKHYKJ-NSHDSACASA-N. The full InChI is InChI=1S/C14H17NO5/c1-2-3-4-11(14(19)20)15-12(16)9-5-7-10(8-6-9)13(17)18/h5-8,11H,2-4H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t11-/m0/s1.
What are the key properties of 4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid?
4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid is sourced from PubChem (CID 120615746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).