(2S)-2-[(2-nitrophenyl)sulfonylamino]butanedioic acid

C10H10N2O8S — CID 53474586

IUPAC(2S)-2-[(2-nitrophenyl)sulfonylamino]butanedioic acid
SMILESO=C(O)C[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H10N2O8S/c13-9(14)5-6(10(15)16)11-21(19,20)8-4-2-1-3-7(8)12(17)18/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-/m0/s1
InChIKeyAAVZAXHDSZKDFT-LURJTMIESA-N
MW318.26 g/mol
LogP-0.20
Rot. Bonds7

About (2S)-2-[(2-nitrophenyl)sulfonylamino]butanedioic acid

(2S)-2-[(2-nitrophenyl)sulfonylamino]butanedioic acid (PubChem CID 53474586) has the molecular formula C10H10N2O8S and a molecular weight of 318.26 g/mol. Its IUPAC name is (2S)-2-[(2-nitrophenyl)sulfonylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2-nitrophenyl)sulfonylamino]butanedioic acid
PubChem CID53474586
Molecular FormulaC10H10N2O8S
Molecular Weight318.26 g/mol
Exact Mass318.02
IUPAC Name(2S)-2-[(2-nitrophenyl)sulfonylamino]butanedioic acid
SMILESO=C(O)C[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H10N2O8S/c13-9(14)5-6(10(15)16)11-21(19,20)8-4-2-1-3-7(8)12(17)18/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-/m0/s1
InChIKeyAAVZAXHDSZKDFT-LURJTMIESA-N
XLogP-0.20
TPSA163.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
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)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
CID 702569
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
CID 141070873
2-[(2-fluorophenyl)sulfonylamino]butanedioic acid
CID 71628755
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
(2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoic acid
CID 67542806
2-[(2-chlorophenyl)sulfonylamino]butanedioic acid
CID 71628754
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-nitrophenyl)sulfonylamino]hexanoic acid
CID 86604341
(2R)-2-[(2-nitrophenyl)sulfonylamino]-N-phenylpropanamide
CID 95321208
propan-2-yl (2S)-4-iodo-2-[(2-nitrophenyl)sulfonylamino]butanoate
CID 139801315
N-(1-chloropropan-2-yl)-2-nitrobenzenesulfonamide
CID 106442047

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-nitrophenyl)sulfonylamino]butanedioic acid?
The IUPAC name of (2S)-2-[(2-nitrophenyl)sulfonylamino]butanedioic acid (CID 53474586) is (2S)-2-[(2-nitrophenyl)sulfonylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(2-nitrophenyl)sulfonylamino]butanedioic acid?
The canonical SMILES for (2S)-2-[(2-nitrophenyl)sulfonylamino]butanedioic acid is O=C(O)C[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-2-[(2-nitrophenyl)sulfonylamino]butanedioic acid?
The InChIKey is AAVZAXHDSZKDFT-LURJTMIESA-N. The full InChI is InChI=1S/C10H10N2O8S/c13-9(14)5-6(10(15)16)11-21(19,20)8-4-2-1-3-7(8)12(17)18/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-2-[(2-nitrophenyl)sulfonylamino]butanedioic acid?
(2S)-2-[(2-nitrophenyl)sulfonylamino]butanedioic acid has a molecular weight of 318.26 g/mol, XLogP of -0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-nitrophenyl)sulfonylamino]butanedioic acid is sourced from PubChem (CID 53474586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).