(3S)-3-(3-chloro-4-cyanoanilino)-4-(pentan-3-ylamino)butanoic acid

C16H22ClN3O2 — CID 59516157

IUPAC(3S)-3-(3-chloro-4-cyanoanilino)-4-(pentan-3-ylamino)butanoic acid
SMILESCCC(CC)NC[C@H](CC(=O)O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H22ClN3O2/c1-3-12(4-2)19-10-14(8-16(21)22)20-13-6-5-11(9-18)15(17)7-13/h5-7,12,14,19-20H,3-4,8,10H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyMTTFFUFJPMDVDN-AWEZNQCLSA-N
MW323.82 g/mol
LogP3.25
Rot. Bonds9

About (3S)-3-(3-chloro-4-cyanoanilino)-4-(pentan-3-ylamino)butanoic acid

(3S)-3-(3-chloro-4-cyanoanilino)-4-(pentan-3-ylamino)butanoic acid (PubChem CID 59516157) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is (3S)-3-(3-chloro-4-cyanoanilino)-4-(pentan-3-ylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-chloro-4-cyanoanilino)-4-(pentan-3-ylamino)butanoic acid
PubChem CID59516157
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name(3S)-3-(3-chloro-4-cyanoanilino)-4-(pentan-3-ylamino)butanoic acid
SMILESCCC(CC)NC[C@H](CC(=O)O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H22ClN3O2/c1-3-12(4-2)19-10-14(8-16(21)22)20-13-6-5-11(9-18)15(17)7-13/h5-7,12,14,19-20H,3-4,8,10H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyMTTFFUFJPMDVDN-AWEZNQCLSA-N
XLogP3.25
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[N-(3-chloro-4-methylphenyl)carbamoyl]-2-(cyclohexylamino)propanoic acid
CID 3373129
4-[(R)-2-(3-chloro-4-trifluoromethyl-phenylamino)-propylamino]-butyric acid tert-butyl ester
CID 67074165
Tert-butyl 4-[2-[3-chloro-4-(trifluoromethyl)anilino]propylamino]butanoate
CID 67074166
2-chloro-4-[[(2S)-1-(ethylamino)-4-oxobutan-2-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile
CID 89021369
2-chloro-4-[(2-fluorophenyl)methyl-[(2S)-4-oxo-1-(pentan-3-ylamino)butan-2-yl]amino]benzonitrile
CID 89021395
3-[3-Chloro-4-(trifluoromethyl)anilino]propanoic acid
CID 117770814
3-[N-(2-aminoethyl)-3-chloro-4-(trifluoromethyl)anilino]propanoic acid
CID 141427514
4-[(4-Aminocyclohexyl)-methylamino]-2-chlorobenzonitrile;2,2,2-trifluoroacetic acid
CID 177747991
1-(3-Chloro-4-cyanophenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710883
2-[(3-Chloro-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid
CID 113791313
2-[(3-Chloro-4-cyanoanilino)methyl]-3,3,3-trifluoropropanoic acid
CID 113792219
3-Amino-4-(2-chloro-5-fluoro-4-methylanilino)butanoic acid
CID 115241530

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-chloro-4-cyanoanilino)-4-(pentan-3-ylamino)butanoic acid?
The IUPAC name of (3S)-3-(3-chloro-4-cyanoanilino)-4-(pentan-3-ylamino)butanoic acid (CID 59516157) is (3S)-3-(3-chloro-4-cyanoanilino)-4-(pentan-3-ylamino)butanoic acid.
What is the SMILES notation for (3S)-3-(3-chloro-4-cyanoanilino)-4-(pentan-3-ylamino)butanoic acid?
The canonical SMILES for (3S)-3-(3-chloro-4-cyanoanilino)-4-(pentan-3-ylamino)butanoic acid is CCC(CC)NC[C@H](CC(=O)O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of (3S)-3-(3-chloro-4-cyanoanilino)-4-(pentan-3-ylamino)butanoic acid?
The InChIKey is MTTFFUFJPMDVDN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-3-12(4-2)19-10-14(8-16(21)22)20-13-6-5-11(9-18)15(17)7-13/h5-7,12,14,19-20H,3-4,8,10H2,1-2H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (3S)-3-(3-chloro-4-cyanoanilino)-4-(pentan-3-ylamino)butanoic acid?
(3S)-3-(3-chloro-4-cyanoanilino)-4-(pentan-3-ylamino)butanoic acid has a molecular weight of 323.82 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-chloro-4-cyanoanilino)-4-(pentan-3-ylamino)butanoic acid is sourced from PubChem (CID 59516157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).