(2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid

C14H16F3NO4 — CID 120614931

IUPAC(2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H16F3NO4/c1-2-3-4-11(13(20)21)18-12(19)9-5-7-10(8-6-9)22-14(15,16)17/h5-8,11H,2-4H2,1H3,(H,18,19)(H,20,21)/t11-/m0/s1
InChIKeyRWBJGHPSEXJQRU-NSHDSACASA-N
MW319.28 g/mol
LogP2.96
Rot. Bonds7

About (2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid

(2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid (PubChem CID 120614931) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is (2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid
PubChem CID120614931
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Name(2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H16F3NO4/c1-2-3-4-11(13(20)21)18-12(19)9-5-7-10(8-6-9)22-14(15,16)17/h5-8,11H,2-4H2,1H3,(H,18,19)(H,20,21)/t11-/m0/s1
InChIKeyRWBJGHPSEXJQRU-NSHDSACASA-N
XLogP2.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
CID 120615746
(2S)-2-[(4-ethoxybenzoyl)amino]hexanoic acid
CID 107144444
(2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid
CID 107564279
2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid
CID 43387142
4-(trifluoromethoxy)-N-[8-[[4-(trifluoromethoxy)benzoyl]amino]nonan-2-yl]benzamide
CID 21452885
2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid
CID 120537960
(2S)-2-[(4-benzamidobenzoyl)amino]hexanoic acid
CID 120614965
N-(1,5-dihydroxy-2-oxopentan-3-yl)-4-(trifluoromethoxy)benzamide
CID 58342810
(2S)-2-[(3-hydroxy-4-methoxybenzoyl)amino]hexanoic acid
CID 107144546
(2S)-2-[[4-(4-fluorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 71422155
2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120534623
5-methoxy-2-[(4-methoxybenzoyl)amino]pentanoic acid
CID 81077484

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid (CID 120614931) is (2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid?
The InChIKey is RWBJGHPSEXJQRU-NSHDSACASA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-2-3-4-11(13(20)21)18-12(19)9-5-7-10(8-6-9)22-14(15,16)17/h5-8,11H,2-4H2,1H3,(H,18,19)(H,20,21)/t11-/m0/s1.
What are the key properties of (2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid?
(2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid has a molecular weight of 319.28 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid is sourced from PubChem (CID 120614931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).