2-[[(3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid

C17H21NO5 — CID 18552509

IUPAC2-[[(3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
SMILESCC1(C)C(C(=O)Nc2ccccc2C(=O)O)CC[C@]1(C)C(=O)O
InChIInChI=1S/C17H21NO5/c1-16(2)11(8-9-17(16,3)15(22)23)13(19)18-12-7-5-4-6-10(12)14(20)21/h4-7,11H,8-9H2,1-3H3,(H,18,19)(H,20,21)(H,22,23)/t11?,17-/m1/s1
InChIKeyDSZCZBJFFVGVEJ-DFDFJRDNSA-N
MW319.36 g/mol
LogP2.85
Rot. Bonds4

About 2-[[(3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid

2-[[(3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid (PubChem CID 18552509) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[[(3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
PubChem CID18552509
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name2-[[(3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
SMILESCC1(C)C(C(=O)Nc2ccccc2C(=O)O)CC[C@]1(C)C(=O)O
InChIInChI=1S/C17H21NO5/c1-16(2)11(8-9-17(16,3)15(22)23)13(19)18-12-7-5-4-6-10(12)14(20)21/h4-7,11H,8-9H2,1-3H3,(H,18,19)(H,20,21)(H,22,23)/t11?,17-/m1/s1
InChIKeyDSZCZBJFFVGVEJ-DFDFJRDNSA-N
XLogP2.85
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-carboxy-2,2,3-trimethylcyclopentanecarbonyl)amino]benzoic acid
CID 5070067
2-[[(3S)-3-methoxycarbonyl-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
CID 5287145
trans-(1S,3R)-3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 764296
trans-(1R,3S)-3-[[(2-chlorobenzoyl)amino]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 7037597
4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
CID 679658
trans-(1R,3S)-3-[(2,6-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 3051753
3-[[2-[(3-hydroxyphenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 17129632
trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 721280
(1S)-3-[(3-fluorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 19577220
trans-(1S,3R)-3-[[2-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 40621241
3-[[2-(furan-2-ylmethylideneamino)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 17129627
cis-(1S,3S)-1,2,2-trimethyl-3-[[(2-nitrobenzoyl)amino]carbamoyl]cyclopentane-1-carboxylic acid
CID 30105563

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid?
The IUPAC name of 2-[[(3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid (CID 18552509) is 2-[[(3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[(3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid is CC1(C)C(C(=O)Nc2ccccc2C(=O)O)CC[C@]1(C)C(=O)O.
What is the InChIKey of 2-[[(3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid?
The InChIKey is DSZCZBJFFVGVEJ-DFDFJRDNSA-N. The full InChI is InChI=1S/C17H21NO5/c1-16(2)11(8-9-17(16,3)15(22)23)13(19)18-12-7-5-4-6-10(12)14(20)21/h4-7,11H,8-9H2,1-3H3,(H,18,19)(H,20,21)(H,22,23)/t11?,17-/m1/s1.
What are the key properties of 2-[[(3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid?
2-[[(3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid has a molecular weight of 319.36 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 18552509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).