(2S)-2-[benzenesulfonylcarbamoyl-[(2-nitrophenyl)methyl]amino]propanoic acid

C17H17N3O7S — CID 11090819

IUPAC(2S)-2-[benzenesulfonylcarbamoyl-[(2-nitrophenyl)methyl]amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(Cc1ccccc1[N+](=O)[O-])C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17N3O7S/c1-12(16(21)22)19(11-13-7-5-6-10-15(13)20(24)25)17(23)18-28(26,27)14-8-3-2-4-9-14/h2-10,12H,11H2,1H3,(H,18,23)(H,21,22)/t12-/m0/s1
InChIKeyLMDWPERANMECHL-LBPRGKRZSA-N
MW407.40 g/mol
LogP1.97
Rot. Bonds7

About (2S)-2-[benzenesulfonylcarbamoyl-[(2-nitrophenyl)methyl]amino]propanoic acid

(2S)-2-[benzenesulfonylcarbamoyl-[(2-nitrophenyl)methyl]amino]propanoic acid (PubChem CID 11090819) has the molecular formula C17H17N3O7S and a molecular weight of 407.40 g/mol. Its IUPAC name is (2S)-2-[benzenesulfonylcarbamoyl-[(2-nitrophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzenesulfonylcarbamoyl-[(2-nitrophenyl)methyl]amino]propanoic acid
PubChem CID11090819
Molecular FormulaC17H17N3O7S
Molecular Weight407.40 g/mol
Exact Mass407.08
IUPAC Name(2S)-2-[benzenesulfonylcarbamoyl-[(2-nitrophenyl)methyl]amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(Cc1ccccc1[N+](=O)[O-])C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17N3O7S/c1-12(16(21)22)19(11-13-7-5-6-10-15(13)20(24)25)17(23)18-28(26,27)14-8-3-2-4-9-14/h2-10,12H,11H2,1H3,(H,18,23)(H,21,22)/t12-/m0/s1
InChIKeyLMDWPERANMECHL-LBPRGKRZSA-N
XLogP1.97
TPSA146.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 51.97
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'}

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Related Compounds

(2S)-2-[benzenesulfonyl-[(2-nitrophenyl)methyl]amino]-N-hydroxypropanamide
CID 11111664
2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid
CID 119994912
2-[methyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 62627251
(2S)-2-[benzyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]-N-hydroxypropanamide
CID 101074343
(2S)-N-hydroxy-2-[naphthalen-1-ylcarbamoyl-[(2-nitrophenyl)methyl]amino]propanamide
CID 11732290
(2S)-2-amino-N-[2-(2-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119334599
N-methyl-N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide
CID 112686813
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
2-[[(2S)-2-aminopropanoyl]-[(2-nitrophenyl)methyl]amino]acetic acid
CID 71405636
N-(methylcarbamoyl)-2-[methyl-[(2-nitrophenyl)methyl]amino]propanamide
CID 42957856
4-hydroxy-N-methyl-N-[(2-nitrophenyl)methyl]pentanamide
CID 79200307
N-carbamoyl-2-[(2-nitrophenyl)methylamino]propanamide
CID 61068799

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzenesulfonylcarbamoyl-[(2-nitrophenyl)methyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[benzenesulfonylcarbamoyl-[(2-nitrophenyl)methyl]amino]propanoic acid (CID 11090819) is (2S)-2-[benzenesulfonylcarbamoyl-[(2-nitrophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[benzenesulfonylcarbamoyl-[(2-nitrophenyl)methyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[benzenesulfonylcarbamoyl-[(2-nitrophenyl)methyl]amino]propanoic acid is C[C@@H](C(=O)O)N(Cc1ccccc1[N+](=O)[O-])C(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[benzenesulfonylcarbamoyl-[(2-nitrophenyl)methyl]amino]propanoic acid?
The InChIKey is LMDWPERANMECHL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17N3O7S/c1-12(16(21)22)19(11-13-7-5-6-10-15(13)20(24)25)17(23)18-28(26,27)14-8-3-2-4-9-14/h2-10,12H,11H2,1H3,(H,18,23)(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-[benzenesulfonylcarbamoyl-[(2-nitrophenyl)methyl]amino]propanoic acid?
(2S)-2-[benzenesulfonylcarbamoyl-[(2-nitrophenyl)methyl]amino]propanoic acid has a molecular weight of 407.40 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzenesulfonylcarbamoyl-[(2-nitrophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 11090819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).