(2S)-2-amino-3-[(4-chloro-2-nitrophenyl)methylsulfanyl]propanoic acid

C10H11ClN2O4S — CID 94352815

IUPAC(2S)-2-amino-3-[(4-chloro-2-nitrophenyl)methylsulfanyl]propanoic acid
SMILESN[C@H](CSCc1ccc(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H11ClN2O4S/c11-7-2-1-6(9(3-7)13(16)17)4-18-5-8(12)10(14)15/h1-3,8H,4-5,12H2,(H,14,15)/t8-/m1/s1
InChIKeyZZRPUMHYGMLMOE-MRVPVSSYSA-N
MW290.73 g/mol
LogP1.89
Rot. Bonds6

About (2S)-2-amino-3-[(4-chloro-2-nitrophenyl)methylsulfanyl]propanoic acid

(2S)-2-amino-3-[(4-chloro-2-nitrophenyl)methylsulfanyl]propanoic acid (PubChem CID 94352815) has the molecular formula C10H11ClN2O4S and a molecular weight of 290.73 g/mol. Its IUPAC name is (2S)-2-amino-3-[(4-chloro-2-nitrophenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(4-chloro-2-nitrophenyl)methylsulfanyl]propanoic acid
PubChem CID94352815
Molecular FormulaC10H11ClN2O4S
Molecular Weight290.73 g/mol
Exact Mass290.01
IUPAC Name(2S)-2-amino-3-[(4-chloro-2-nitrophenyl)methylsulfanyl]propanoic acid
SMILESN[C@H](CSCc1ccc(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H11ClN2O4S/c11-7-2-1-6(9(3-7)13(16)17)4-18-5-8(12)10(14)15/h1-3,8H,4-5,12H2,(H,14,15)/t8-/m1/s1
InChIKeyZZRPUMHYGMLMOE-MRVPVSSYSA-N
XLogP1.89
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate
CID 79580051
4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine
CID 66233499
4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline
CID 79528493
2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 113360324
methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
CID 155858941
2-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol
CID 62102597
methyl 3-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 79215441
4-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol
CID 55035943
(2S)-2-amino-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
CID 107773108
(2R)-2-amino-3-(4-hydroxy-2-nitrophenyl)propanoic acid
CID 134160007
4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine
CID 62101611
bis[(4-chloro-2-nitrophenyl)methyl] butanedioate
CID 91725719

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(4-chloro-2-nitrophenyl)methylsulfanyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(4-chloro-2-nitrophenyl)methylsulfanyl]propanoic acid (CID 94352815) is (2S)-2-amino-3-[(4-chloro-2-nitrophenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(4-chloro-2-nitrophenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(4-chloro-2-nitrophenyl)methylsulfanyl]propanoic acid is N[C@H](CSCc1ccc(Cl)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(4-chloro-2-nitrophenyl)methylsulfanyl]propanoic acid?
The InChIKey is ZZRPUMHYGMLMOE-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H11ClN2O4S/c11-7-2-1-6(9(3-7)13(16)17)4-18-5-8(12)10(14)15/h1-3,8H,4-5,12H2,(H,14,15)/t8-/m1/s1.
What are the key properties of (2S)-2-amino-3-[(4-chloro-2-nitrophenyl)methylsulfanyl]propanoic acid?
(2S)-2-amino-3-[(4-chloro-2-nitrophenyl)methylsulfanyl]propanoic acid has a molecular weight of 290.73 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(4-chloro-2-nitrophenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 94352815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).