4-[1-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propan-2-ylamino]-4-oxobutanoic acid

C15H23N3O6S — CID 54373174

IUPAC4-[1-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propan-2-ylamino]-4-oxobutanoic acid
SMILESCC(CNc1ccc(N)cc1S(=O)(=O)CCO)NC(=O)CCC(=O)O
InChIInChI=1S/C15H23N3O6S/c1-10(18-14(20)4-5-15(21)22)9-17-12-3-2-11(16)8-13(12)25(23,24)7-6-19/h2-3,8,10,17,19H,4-7,9,16H2,1H3,(H,18,20)(H,21,22)
InChIKeyUUQQSNHVXBVDOP-UHFFFAOYSA-N
MW373.43 g/mol
LogP-0.18
Rot. Bonds10

About 4-[1-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propan-2-ylamino]-4-oxobutanoic acid

4-[1-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propan-2-ylamino]-4-oxobutanoic acid (PubChem CID 54373174) has the molecular formula C15H23N3O6S and a molecular weight of 373.43 g/mol. Its IUPAC name is 4-[1-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propan-2-ylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propan-2-ylamino]-4-oxobutanoic acid
PubChem CID54373174
Molecular FormulaC15H23N3O6S
Molecular Weight373.43 g/mol
Exact Mass373.13
IUPAC Name4-[1-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propan-2-ylamino]-4-oxobutanoic acid
SMILESCC(CNc1ccc(N)cc1S(=O)(=O)CCO)NC(=O)CCC(=O)O
InChIInChI=1S/C15H23N3O6S/c1-10(18-14(20)4-5-15(21)22)9-17-12-3-2-11(16)8-13(12)25(23,24)7-6-19/h2-3,8,10,17,19H,4-7,9,16H2,1H3,(H,18,20)(H,21,22)
InChIKeyUUQQSNHVXBVDOP-UHFFFAOYSA-N
XLogP-0.18
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 5-0.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[5-amino-2-(1-phenylethylamino)phenyl]sulfonylethanol
CID 70408457
2-[3-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propylsulfonyl]ethanol
CID 121356188
3-(4-amino-2-fluorophenyl)sulfonyl-N-propan-2-ylpropanamide
CID 81192554
5-amino-2-(2-hydroxypropylamino)-N-methylbenzenesulfonamide
CID 103286731
4-[[(2R)-1-hydroxypropan-2-yl]amino]-4-oxobutanoic acid
CID 107214433
5-amino-2-(4-hydroxybutan-2-ylamino)benzenesulfonamide
CID 83177707
2-(5-amino-2-methylphenyl)sulfonyl-N-butan-2-ylacetamide
CID 81191298
2-[5-amino-2-(4-aminobutylamino)phenyl]sulfonylethanesulfonic acid
CID 21285173
5-amino-2-(2-phenylpropylamino)benzoic acid
CID 104592149
5-amino-2-chloro-N-(4-hydroxybutan-2-yl)benzenesulfonamide
CID 83176400
2-[(5-amino-2-fluorophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43567667
5-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid
CID 82846901

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propan-2-ylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[1-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propan-2-ylamino]-4-oxobutanoic acid (CID 54373174) is 4-[1-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propan-2-ylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propan-2-ylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[1-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propan-2-ylamino]-4-oxobutanoic acid is CC(CNc1ccc(N)cc1S(=O)(=O)CCO)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[1-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propan-2-ylamino]-4-oxobutanoic acid?
The InChIKey is UUQQSNHVXBVDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O6S/c1-10(18-14(20)4-5-15(21)22)9-17-12-3-2-11(16)8-13(12)25(23,24)7-6-19/h2-3,8,10,17,19H,4-7,9,16H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 4-[1-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propan-2-ylamino]-4-oxobutanoic acid?
4-[1-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propan-2-ylamino]-4-oxobutanoic acid has a molecular weight of 373.43 g/mol, XLogP of -0.18, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propan-2-ylamino]-4-oxobutanoic acid is sourced from PubChem (CID 54373174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).