(2R)-2-acetamido-3-[(2-nitrophenyl)methylsulfinyl]propanoic acid

C12H14N2O6S — CID 107775718

IUPAC(2R)-2-acetamido-3-[(2-nitrophenyl)methylsulfinyl]propanoic acid
SMILESCC(=O)N[C@@H](CS(=O)Cc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H14N2O6S/c1-8(15)13-10(12(16)17)7-21(20)6-9-4-2-3-5-11(9)14(18)19/h2-5,10H,6-7H2,1H3,(H,13,15)(H,16,17)/t10-,21?/m0/s1
InChIKeySSRQRMSJRNCMRI-LPOBJOOYSA-N
MW314.32 g/mol
LogP0.43
Rot. Bonds7

About (2R)-2-acetamido-3-[(2-nitrophenyl)methylsulfinyl]propanoic acid

(2R)-2-acetamido-3-[(2-nitrophenyl)methylsulfinyl]propanoic acid (PubChem CID 107775718) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(2-nitrophenyl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(2-nitrophenyl)methylsulfinyl]propanoic acid
PubChem CID107775718
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name(2R)-2-acetamido-3-[(2-nitrophenyl)methylsulfinyl]propanoic acid
SMILESCC(=O)N[C@@H](CS(=O)Cc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H14N2O6S/c1-8(15)13-10(12(16)17)7-21(20)6-9-4-2-3-5-11(9)14(18)19/h2-5,10H,6-7H2,1H3,(H,13,15)(H,16,17)/t10-,21?/m0/s1
InChIKeySSRQRMSJRNCMRI-LPOBJOOYSA-N
XLogP0.43
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 50.43
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

2-acetamido-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 64583534
2-acetamido-3-[(3-nitrophenyl)methylsulfinyl]propanoic acid
CID 107768625
(2R)-2-acetamido-3-[(2-chloro-5-fluorophenyl)methylsulfinyl]propanoic acid
CID 107775444
2-acetamido-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]propanoic acid
CID 107768743
3-methyl-2-[2-(2-nitrophenyl)ethylsulfinyl]butanoic acid
CID 105355842
2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
CID 107768693
(2R)-2-acetamido-3-[(3-carbamoylphenyl)methylsulfinyl]propanoic acid
CID 107775553
N-[2-(2-nitrophenyl)ethyl]acetamide;hydrochloride
CID 119093580
sodium (2-nitrophenyl)methanesulfinate
CID 165455287
2-acetamido-2-[(2-nitrophenyl)methyl]propanedioic acid
CID 70088085
methyl 2-[1-[(2-nitrophenyl)methylsulfinylmethyl]cyclopropyl]acetate
CID 107777796
3-methoxy-2-[(2-methoxy-6-nitrobenzoyl)amino]propanoic acid
CID 81395438

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(2-nitrophenyl)methylsulfinyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(2-nitrophenyl)methylsulfinyl]propanoic acid (CID 107775718) is (2R)-2-acetamido-3-[(2-nitrophenyl)methylsulfinyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(2-nitrophenyl)methylsulfinyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(2-nitrophenyl)methylsulfinyl]propanoic acid is CC(=O)N[C@@H](CS(=O)Cc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(2-nitrophenyl)methylsulfinyl]propanoic acid?
The InChIKey is SSRQRMSJRNCMRI-LPOBJOOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-8(15)13-10(12(16)17)7-21(20)6-9-4-2-3-5-11(9)14(18)19/h2-5,10H,6-7H2,1H3,(H,13,15)(H,16,17)/t10-,21?/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(2-nitrophenyl)methylsulfinyl]propanoic acid?
(2R)-2-acetamido-3-[(2-nitrophenyl)methylsulfinyl]propanoic acid has a molecular weight of 314.32 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(2-nitrophenyl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 107775718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).