(2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid

C16H21FN2O4 — CID 120614023

IUPAC(2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCNC(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C16H21FN2O4/c1-2-3-4-13(16(22)23)19-14(20)9-10-18-15(21)11-5-7-12(17)8-6-11/h5-8,13H,2-4,9-10H2,1H3,(H,18,21)(H,19,20)(H,22,23)/t13-/m0/s1
InChIKeyZNOMPKHSQDQSPG-ZDUSSCGKSA-N
MW324.35 g/mol
LogP1.71
Rot. Bonds9

About (2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid

(2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid (PubChem CID 120614023) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is (2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid
PubChem CID120614023
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Name(2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCNC(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C16H21FN2O4/c1-2-3-4-13(16(22)23)19-14(20)9-10-18-15(21)11-5-7-12(17)8-6-11/h5-8,13H,2-4,9-10H2,1H3,(H,18,21)(H,19,20)(H,22,23)/t13-/m0/s1
InChIKeyZNOMPKHSQDQSPG-ZDUSSCGKSA-N
XLogP1.71
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]hexanoic acid
CID 120615201
(2S)-2-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid
CID 107144586
(2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid
CID 107143886
2-[3-(thiophene-2-carbonylamino)propanoylamino]hexanoic acid
CID 43469860
2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]butanoic acid
CID 119223499
4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
CID 120615746
2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid
CID 43387142
2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
4-fluoro-N-hexan-2-ylbenzamide
CID 62199480
(2R)-2-[3-(4-fluorophenyl)propanoylamino]pentanoic acid
CID 93252359
(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 86295664
(2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]hexanoic acid
CID 120614077

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid (CID 120614023) is (2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid is CCCC[C@H](NC(=O)CCNC(=O)c1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid?
The InChIKey is ZNOMPKHSQDQSPG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21FN2O4/c1-2-3-4-13(16(22)23)19-14(20)9-10-18-15(21)11-5-7-12(17)8-6-11/h5-8,13H,2-4,9-10H2,1H3,(H,18,21)(H,19,20)(H,22,23)/t13-/m0/s1.
What are the key properties of (2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid?
(2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid has a molecular weight of 324.35 g/mol, XLogP of 1.71, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid is sourced from PubChem (CID 120614023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).