(2-chlorophenyl)methyl (2S)-2-amino-3-sulfanylpropanoate

C10H12ClNO2S — CID 107774129

IUPAC(2-chlorophenyl)methyl (2S)-2-amino-3-sulfanylpropanoate
SMILESN[C@H](CS)C(=O)OCc1ccccc1Cl
InChIInChI=1S/C10H12ClNO2S/c11-8-4-2-1-3-7(8)5-14-10(13)9(12)6-15/h1-4,9,15H,5-6,12H2/t9-/m1/s1
InChIKeyJAICCAMGKSEENV-SECBINFHSA-N
MW245.73 g/mol
LogP1.64
Rot. Bonds4

About (2-chlorophenyl)methyl (2S)-2-amino-3-sulfanylpropanoate

(2-chlorophenyl)methyl (2S)-2-amino-3-sulfanylpropanoate (PubChem CID 107774129) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is (2-chlorophenyl)methyl (2S)-2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl (2S)-2-amino-3-sulfanylpropanoate
PubChem CID107774129
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC Name(2-chlorophenyl)methyl (2S)-2-amino-3-sulfanylpropanoate
SMILESN[C@H](CS)C(=O)OCc1ccccc1Cl
InChIInChI=1S/C10H12ClNO2S/c11-8-4-2-1-3-7(8)5-14-10(13)9(12)6-15/h1-4,9,15H,5-6,12H2/t9-/m1/s1
InChIKeyJAICCAMGKSEENV-SECBINFHSA-N
XLogP1.64
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-chlorophenyl)methyl (2S)-2-amino-4-hydroxybutanoate
CID 107825335
6-amino-7-[(2-chlorophenyl)methoxy]-7-oxoheptanoic acid
CID 57274050
(2-chlorophenyl)methyl (2S)-3-amino-2-hydroxypropanoate
CID 107837533
(2-chlorophenyl)methyl 2-amino-2-cyclopropylacetate
CID 62697560
(2-chlorophenyl)methyl 2-aminoacetate
CID 54593146
2-amino-1-[2-[[2-(2-amino-3-sulfanylpropanoyl)phenyl]methoxymethyl]phenyl]-3-sulfanylpropan-1-one
CID 88675596
2-[(2-chlorophenyl)methoxy]-2-fluoroacetic acid
CID 79356366
(2-chlorophenyl)methyl 3-nitroso-3-oxo-2-phenylpropanoate
CID 129239263
[2-[[(2R)-2-amino-3-phenylpropanoyl]oxymethyl]phenyl]methyl (2R)-2-amino-3-phenylpropanoate
CID 102020431
(2-chlorophenyl)methyl 2-(prop-2-ynylamino)acetate
CID 79274047
(2-chlorophenyl)methyl (E)-4-aminobut-2-enoate
CID 150950859
(2-chlorophenyl)methyl 2-amino-3-chlorobenzoate
CID 115279797

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl (2S)-2-amino-3-sulfanylpropanoate?
The IUPAC name of (2-chlorophenyl)methyl (2S)-2-amino-3-sulfanylpropanoate (CID 107774129) is (2-chlorophenyl)methyl (2S)-2-amino-3-sulfanylpropanoate.
What is the SMILES notation for (2-chlorophenyl)methyl (2S)-2-amino-3-sulfanylpropanoate?
The canonical SMILES for (2-chlorophenyl)methyl (2S)-2-amino-3-sulfanylpropanoate is N[C@H](CS)C(=O)OCc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl (2S)-2-amino-3-sulfanylpropanoate?
The InChIKey is JAICCAMGKSEENV-SECBINFHSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c11-8-4-2-1-3-7(8)5-14-10(13)9(12)6-15/h1-4,9,15H,5-6,12H2/t9-/m1/s1.
What are the key properties of (2-chlorophenyl)methyl (2S)-2-amino-3-sulfanylpropanoate?
(2-chlorophenyl)methyl (2S)-2-amino-3-sulfanylpropanoate has a molecular weight of 245.73 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl (2S)-2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 107774129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).