(3S)-3-(3-chloro-4-cyanoanilino)-4-(propan-2-ylamino)butanoic acid

C14H18ClN3O2 — CID 59516277

IUPAC(3S)-3-(3-chloro-4-cyanoanilino)-4-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC[C@H](CC(=O)O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H18ClN3O2/c1-9(2)17-8-12(6-14(19)20)18-11-4-3-10(7-16)13(15)5-11/h3-5,9,12,17-18H,6,8H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyVIZGHUCOOMIYSI-LBPRGKRZSA-N
MW295.77 g/mol
LogP2.46
Rot. Bonds7

About (3S)-3-(3-chloro-4-cyanoanilino)-4-(propan-2-ylamino)butanoic acid

(3S)-3-(3-chloro-4-cyanoanilino)-4-(propan-2-ylamino)butanoic acid (PubChem CID 59516277) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is (3S)-3-(3-chloro-4-cyanoanilino)-4-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-chloro-4-cyanoanilino)-4-(propan-2-ylamino)butanoic acid
PubChem CID59516277
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name(3S)-3-(3-chloro-4-cyanoanilino)-4-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC[C@H](CC(=O)O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H18ClN3O2/c1-9(2)17-8-12(6-14(19)20)18-11-4-3-10(7-16)13(15)5-11/h3-5,9,12,17-18H,6,8H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyVIZGHUCOOMIYSI-LBPRGKRZSA-N
XLogP2.46
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(butan-2-ylamino)-3-(3-chloro-4-cyanoanilino)butanoate;ethane
CID 143629410
2-(3-chloro-4-cyanoanilino)-N-pentan-2-ylpropanamide
CID 43348095
methyl (3S)-3-(3-chloro-4-cyanoanilino)-4-(2-methoxyethylamino)butanoate
CID 59516177
4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-chlorobenzonitrile
CID 43348090
2-(3-chloro-4-cyanoanilino)-N-cyclopentylpropanamide
CID 43168430
N-(3-chloro-4-cyanophenyl)-3-methyl-5-oxohexanamide
CID 144704139
5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid
CID 104683258
2-chloro-4-(1-methylsulfanylbutan-2-ylamino)benzonitrile
CID 115899401
2-chloro-4-[[(2R)-1-methoxypropan-2-yl]amino]benzonitrile
CID 94473129
2-(butan-2-ylamino)-N-(3-chloro-4-cyanophenyl)acetamide
CID 54918086
N-(3-chloro-4-cyanophenyl)-2-[methyl(1-phenylethyl)amino]acetamide
CID 18191756
3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid
CID 79624755

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-chloro-4-cyanoanilino)-4-(propan-2-ylamino)butanoic acid?
The IUPAC name of (3S)-3-(3-chloro-4-cyanoanilino)-4-(propan-2-ylamino)butanoic acid (CID 59516277) is (3S)-3-(3-chloro-4-cyanoanilino)-4-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for (3S)-3-(3-chloro-4-cyanoanilino)-4-(propan-2-ylamino)butanoic acid?
The canonical SMILES for (3S)-3-(3-chloro-4-cyanoanilino)-4-(propan-2-ylamino)butanoic acid is CC(C)NC[C@H](CC(=O)O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of (3S)-3-(3-chloro-4-cyanoanilino)-4-(propan-2-ylamino)butanoic acid?
The InChIKey is VIZGHUCOOMIYSI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-9(2)17-8-12(6-14(19)20)18-11-4-3-10(7-16)13(15)5-11/h3-5,9,12,17-18H,6,8H2,1-2H3,(H,19,20)/t12-/m0/s1.
What are the key properties of (3S)-3-(3-chloro-4-cyanoanilino)-4-(propan-2-ylamino)butanoic acid?
(3S)-3-(3-chloro-4-cyanoanilino)-4-(propan-2-ylamino)butanoic acid has a molecular weight of 295.77 g/mol, XLogP of 2.46, 7 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-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 59516277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).