(2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid

C19H20F2N2O3 — CID 69349459

IUPAC(2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid
SMILESNc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCC(F)(F)CC1
InChIInChI=1S/C19H20F2N2O3/c20-19(21)7-5-11(6-8-19)16(18(25)26)23-17(24)14-9-12-3-1-2-4-13(12)10-15(14)22/h1-4,9-11,16H,5-8,22H2,(H,23,24)(H,25,26)/t16-/m0/s1
InChIKeyWWBQXMUVTLLFAF-INIZCTEOSA-N
MW362.38 g/mol
LogP3.43
Rot. Bonds4

About (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid

(2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid (PubChem CID 69349459) has the molecular formula C19H20F2N2O3 and a molecular weight of 362.38 g/mol. Its IUPAC name is (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid
PubChem CID69349459
Molecular FormulaC19H20F2N2O3
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name(2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid
SMILESNc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCC(F)(F)CC1
InChIInChI=1S/C19H20F2N2O3/c20-19(21)7-5-11(6-8-19)16(18(25)26)23-17(24)14-9-12-3-1-2-4-13(12)10-15(14)22/h1-4,9-11,16H,5-8,22H2,(H,23,24)(H,25,26)/t16-/m0/s1
InChIKeyWWBQXMUVTLLFAF-INIZCTEOSA-N
XLogP3.43
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-Cyclohexyl-N-[(3-{[(2,4,6-Trimethylphenyl)carbamoyl]amino}naphthalen-2-Yl)carbonyl]-D-Alanine
CID 25195002
(2S)-Cyclohexyl({[4-fluoro-2-({[(2,4,6-trimethylphenyl)amino]carbonyl}amino)phenyl]carbonyl}amino)ethanoic acid
CID 25218530
(2S)-cyclohexyl({[2-({[(4-ethyl-2,6-dimethylphenyl)amino]carbonyl}amino)-4-fluorophenyl]carbonyl}amino)ethanoic acid
CID 25218531
(2S)-cyclohexyl({[2-({[(2,6-dimethyl-4-propylphenyl)amino]carbonyl}amino)-4-fluorophenyl]carbonyl}amino)ethanoic acid
CID 25218532
(2S)-({[2-({[(4-butyl-2,6-dimethylphenyl)amino]carbonyl}amino)-4-fluorophenyl]carbonyl}amino)(cyclohexyl)ethanoic acid
CID 25218534
2-[[4-[2-(6,8-Diaminonaphthalen-2-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 44338827
2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-3-propylhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 10208946
2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 10227655
2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-ethyl-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 10279078
(S)-2-(3-(3-mesitylureido)-2-naphthamido)hexanoic acid
CID 11576252
5-methyl-N-{[3-({[(2,4,6-trimethylphenyl)amino]carbonyl}amino)-2-naphthalenyl]carbonyl}norleucine
CID 11576510
(S)-2-(3-(3-mesitylureido)-2-naphthamido)-4-methylpentanoic acid
CID 11605025

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid?
The IUPAC name of (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid (CID 69349459) is (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid.
What is the SMILES notation for (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid?
The canonical SMILES for (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid is Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCC(F)(F)CC1.
What is the InChIKey of (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid?
The InChIKey is WWBQXMUVTLLFAF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20F2N2O3/c20-19(21)7-5-11(6-8-19)16(18(25)26)23-17(24)14-9-12-3-1-2-4-13(12)10-15(14)22/h1-4,9-11,16H,5-8,22H2,(H,23,24)(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid?
(2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid has a molecular weight of 362.38 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-2-(4,4-difluorocyclohexyl)acetic acid is sourced from PubChem (CID 69349459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).