[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate

C19H20N4O8S — CID 55944419

IUPAC[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
SMILESCC(OC(=O)[C@H](C)NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H20N4O8S/c1-11(21-18(25)13-4-3-5-15(10-13)23(27)28)19(26)31-12(2)17(24)22-14-6-8-16(9-7-14)32(20,29)30/h3-12H,1-2H3,(H,21,25)(H,22,24)(H2,20,29,30)/t11-,12?/m0/s1
InChIKeyZZBXBXPDRDCESN-PXYINDEMSA-N
MW464.46 g/mol
LogP0.93
Rot. Bonds8

About [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate (PubChem CID 55944419) has the molecular formula C19H20N4O8S and a molecular weight of 464.46 g/mol. Its IUPAC name is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
PubChem CID55944419
Molecular FormulaC19H20N4O8S
Molecular Weight464.46 g/mol
Exact Mass464.10
IUPAC Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
SMILESCC(OC(=O)[C@H](C)NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H20N4O8S/c1-11(21-18(25)13-4-3-5-15(10-13)23(27)28)19(26)31-12(2)17(24)22-14-6-8-16(9-7-14)32(20,29)30/h3-12H,1-2H3,(H,21,25)(H,22,24)(H2,20,29,30)/t11-,12?/m0/s1
InChIKeyZZBXBXPDRDCESN-PXYINDEMSA-N
XLogP0.93
TPSA187.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

methyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate
CID 9138833
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CID 9138986
N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51159201
N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 34830425
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,2-dimethylpropanoylamino)propanoate
CID 18278250
N-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9210255
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-acetamidobenzoate
CID 55315726
2-(4-nitrophenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 4951220
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 42160992
2-methyl-3-[4-[2-[(3-nitrobenzoyl)amino]propanoylamino]phenyl]propanoic acid
CID 120540860
3-nitro-N-[1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl]benzamide
CID 42909085
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
The IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate (CID 55944419) is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
The canonical SMILES for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate is CC(OC(=O)[C@H](C)NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
The InChIKey is ZZBXBXPDRDCESN-PXYINDEMSA-N. The full InChI is InChI=1S/C19H20N4O8S/c1-11(21-18(25)13-4-3-5-15(10-13)23(27)28)19(26)31-12(2)17(24)22-14-6-8-16(9-7-14)32(20,29)30/h3-12H,1-2H3,(H,21,25)(H,22,24)(H2,20,29,30)/t11-,12?/m0/s1.
What are the key properties of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate has a molecular weight of 464.46 g/mol, XLogP of 0.93, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 55944419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).