(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid

C11H11ClN2O2 — CID 102669063

IUPAC(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid
SMILESC[C@H](NCc1ccc(C#N)cc1Cl)C(=O)O
InChIInChI=1S/C11H11ClN2O2/c1-7(11(15)16)14-6-9-3-2-8(5-13)4-10(9)12/h2-4,7,14H,6H2,1H3,(H,15,16)/t7-/m0/s1
InChIKeyCAAPNECEWGUUOS-ZETCQYMHSA-N
MW238.67 g/mol
LogP1.77
Rot. Bonds4

About (2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid

(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid (PubChem CID 102669063) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid
PubChem CID102669063
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid
SMILESC[C@H](NCc1ccc(C#N)cc1Cl)C(=O)O
InChIInChI=1S/C11H11ClN2O2/c1-7(11(15)16)14-6-9-3-2-8(5-13)4-10(9)12/h2-4,7,14H,6H2,1H3,(H,15,16)/t7-/m0/s1
InChIKeyCAAPNECEWGUUOS-ZETCQYMHSA-N
XLogP1.77
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate
CID 102664268
N-tert-butyl-2-[(2-chloro-4-cyanophenyl)methylamino]propanamide
CID 102665009
3-chloro-4-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
CID 102665017
3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 102664054
3-chloro-4-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile
CID 102664768
3-chloro-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzonitrile
CID 106160792
(2S)-2-[(2-chloro-4-nitrophenyl)methylamino]propanoic acid
CID 83194102
3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
CID 102663768
(2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid
CID 107809286
3-chloro-4-[(6-methylheptan-2-ylamino)methyl]benzonitrile
CID 102664243
3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile
CID 102665071
3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile
CID 102664229

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid (CID 102669063) is (2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid is C[C@H](NCc1ccc(C#N)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid?
The InChIKey is CAAPNECEWGUUOS-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-7(11(15)16)14-6-9-3-2-8(5-13)4-10(9)12/h2-4,7,14H,6H2,1H3,(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid?
(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid has a molecular weight of 238.67 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid is sourced from PubChem (CID 102669063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).