nitro (2R)-2-(benzylamino)-3-sulfanylpropanoate

C10H12N2O4S — CID 87646687

IUPACnitro (2R)-2-(benzylamino)-3-sulfanylpropanoate
SMILESO=C(O[N+](=O)[O-])[C@H](CS)NCc1ccccc1
InChIInChI=1S/C10H12N2O4S/c13-10(16-12(14)15)9(7-17)11-6-8-4-2-1-3-5-8/h1-5,9,11,17H,6-7H2/t9-/m0/s1
InChIKeyXHEIFFVDFIMVBN-VIFPVBQESA-N
MW256.28 g/mol
LogP0.81
Rot. Bonds6

About nitro (2R)-2-(benzylamino)-3-sulfanylpropanoate

nitro (2R)-2-(benzylamino)-3-sulfanylpropanoate (PubChem CID 87646687) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is nitro (2R)-2-(benzylamino)-3-sulfanylpropanoate.

Molecular Properties

Compound Namenitro (2R)-2-(benzylamino)-3-sulfanylpropanoate
PubChem CID87646687
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Namenitro (2R)-2-(benzylamino)-3-sulfanylpropanoate
SMILESO=C(O[N+](=O)[O-])[C@H](CS)NCc1ccccc1
InChIInChI=1S/C10H12N2O4S/c13-10(16-12(14)15)9(7-17)11-6-8-4-2-1-3-5-8/h1-5,9,11,17H,6-7H2/t9-/m0/s1
InChIKeyXHEIFFVDFIMVBN-VIFPVBQESA-N
XLogP0.81
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 21155893
2-[[(2S)-2-(benzylamino)-3-sulfanylpropanoyl]amino]acetic acid
CID 87482713
[(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate
CID 140618635
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
nitro 2-oxo-3-phenylpropanoate
CID 54202175
2-(benzylamino)-5-(diaminomethylideneamino)-4-nitropentanoic acid
CID 166597384
(2S)-2-(benzylamino)butanamide
CID 131998527
benzyl (2S)-2-(benzylamino)butanoate
CID 59758756
2-(benzylamino)-4,4-dimethylpentanamide
CID 62949870
dimethyl 2-(benzylamino)propanedioate
CID 562185
diethyl (2S)-2-(benzylamino)butanedioate
CID 124630136
deuteriomethyl 2-(benzylamino)butanoate
CID 170776143

Frequently Asked Questions

What is the IUPAC name of nitro (2R)-2-(benzylamino)-3-sulfanylpropanoate?
The IUPAC name of nitro (2R)-2-(benzylamino)-3-sulfanylpropanoate (CID 87646687) is nitro (2R)-2-(benzylamino)-3-sulfanylpropanoate.
What is the SMILES notation for nitro (2R)-2-(benzylamino)-3-sulfanylpropanoate?
The canonical SMILES for nitro (2R)-2-(benzylamino)-3-sulfanylpropanoate is O=C(O[N+](=O)[O-])[C@H](CS)NCc1ccccc1.
What is the InChIKey of nitro (2R)-2-(benzylamino)-3-sulfanylpropanoate?
The InChIKey is XHEIFFVDFIMVBN-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12N2O4S/c13-10(16-12(14)15)9(7-17)11-6-8-4-2-1-3-5-8/h1-5,9,11,17H,6-7H2/t9-/m0/s1.
What are the key properties of nitro (2R)-2-(benzylamino)-3-sulfanylpropanoate?
nitro (2R)-2-(benzylamino)-3-sulfanylpropanoate has a molecular weight of 256.28 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nitro (2R)-2-(benzylamino)-3-sulfanylpropanoate is sourced from PubChem (CID 87646687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).