3-[(1-benzylsulfonyl-3-methylsulfonylimidazolidine-2-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid

C21H24N4O9S2 — CID 23993972

IUPAC3-[(1-benzylsulfonyl-3-methylsulfonylimidazolidine-2-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)Cc2ccccc2)C1C(=O)NC(CC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H24N4O9S2/c1-35(31,32)23-10-11-24(36(33,34)14-15-6-3-2-4-7-15)21(23)20(28)22-18(13-19(26)27)16-8-5-9-17(12-16)25(29)30/h2-9,12,18,21H,10-11,13-14H2,1H3,(H,22,28)(H,26,27)
InChIKeyXFJWKRDZIMIQTM-UHFFFAOYSA-N
MW540.58 g/mol
LogP0.66
Rot. Bonds10

About 3-[(1-benzylsulfonyl-3-methylsulfonylimidazolidine-2-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid

3-[(1-benzylsulfonyl-3-methylsulfonylimidazolidine-2-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid (PubChem CID 23993972) has the molecular formula C21H24N4O9S2 and a molecular weight of 540.58 g/mol. Its IUPAC name is 3-[(1-benzylsulfonyl-3-methylsulfonylimidazolidine-2-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-[(1-benzylsulfonyl-3-methylsulfonylimidazolidine-2-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid
PubChem CID23993972
Molecular FormulaC21H24N4O9S2
Molecular Weight540.58 g/mol
Exact Mass540.10
IUPAC Name3-[(1-benzylsulfonyl-3-methylsulfonylimidazolidine-2-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)Cc2ccccc2)C1C(=O)NC(CC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H24N4O9S2/c1-35(31,32)23-10-11-24(36(33,34)14-15-6-3-2-4-7-15)21(23)20(28)22-18(13-19(26)27)16-8-5-9-17(12-16)25(29)30/h2-9,12,18,21H,10-11,13-14H2,1H3,(H,22,28)(H,26,27)
InChIKeyXFJWKRDZIMIQTM-UHFFFAOYSA-N
XLogP0.66
TPSA184.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.58
LogP ≤ 50.66
H-Bond Donors ≤ 52
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

3-[[1-[(3-fluorophenyl)carbamoyl]-3-propylsulfonylimidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23825472
3-[[1-(4-fluorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23881964
(3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid
CID 946506
3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23793141
3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23991397
3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23963753
(3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 6925532
3-[[1-(1,3-benzodioxole-5-carbonyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23877972
(3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 1271486
3-[[1-(3,5-difluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23903778
3-[[1-[(4-chlorophenyl)carbamoyl]-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23912415
3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23904216

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzylsulfonyl-3-methylsulfonylimidazolidine-2-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid?
The IUPAC name of 3-[(1-benzylsulfonyl-3-methylsulfonylimidazolidine-2-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid (CID 23993972) is 3-[(1-benzylsulfonyl-3-methylsulfonylimidazolidine-2-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-[(1-benzylsulfonyl-3-methylsulfonylimidazolidine-2-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid?
The canonical SMILES for 3-[(1-benzylsulfonyl-3-methylsulfonylimidazolidine-2-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid is CS(=O)(=O)N1CCN(S(=O)(=O)Cc2ccccc2)C1C(=O)NC(CC(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(1-benzylsulfonyl-3-methylsulfonylimidazolidine-2-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid?
The InChIKey is XFJWKRDZIMIQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O9S2/c1-35(31,32)23-10-11-24(36(33,34)14-15-6-3-2-4-7-15)21(23)20(28)22-18(13-19(26)27)16-8-5-9-17(12-16)25(29)30/h2-9,12,18,21H,10-11,13-14H2,1H3,(H,22,28)(H,26,27).
What are the key properties of 3-[(1-benzylsulfonyl-3-methylsulfonylimidazolidine-2-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid?
3-[(1-benzylsulfonyl-3-methylsulfonylimidazolidine-2-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid has a molecular weight of 540.58 g/mol, XLogP of 0.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzylsulfonyl-3-methylsulfonylimidazolidine-2-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 23993972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).