(3S)-4-(4-ethoxycarbonylanilino)-3-[2-(4-ethylsulfonylanilino)ethylamino]-4-oxobutanoic acid

C23H29N3O7S — CID 26313997

IUPAC(3S)-4-(4-ethoxycarbonylanilino)-3-[2-(4-ethylsulfonylanilino)ethylamino]-4-oxobutanoic acid
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](CC(=O)O)NCCNc2ccc(S(=O)(=O)CC)cc2)cc1
InChIInChI=1S/C23H29N3O7S/c1-3-33-23(30)16-5-7-18(8-6-16)26-22(29)20(15-21(27)28)25-14-13-24-17-9-11-19(12-10-17)34(31,32)4-2/h5-12,20,24-25H,3-4,13-15H2,1-2H3,(H,26,29)(H,27,28)/t20-/m0/s1
InChIKeyKJPZMGNZVWTIPD-FQEVSTJZSA-N
MW491.57 g/mol
LogP2.14
Rot. Bonds13

About (3S)-4-(4-ethoxycarbonylanilino)-3-[2-(4-ethylsulfonylanilino)ethylamino]-4-oxobutanoic acid

(3S)-4-(4-ethoxycarbonylanilino)-3-[2-(4-ethylsulfonylanilino)ethylamino]-4-oxobutanoic acid (PubChem CID 26313997) has the molecular formula C23H29N3O7S and a molecular weight of 491.57 g/mol. Its IUPAC name is (3S)-4-(4-ethoxycarbonylanilino)-3-[2-(4-ethylsulfonylanilino)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-(4-ethoxycarbonylanilino)-3-[2-(4-ethylsulfonylanilino)ethylamino]-4-oxobutanoic acid
PubChem CID26313997
Molecular FormulaC23H29N3O7S
Molecular Weight491.57 g/mol
Exact Mass491.17
IUPAC Name(3S)-4-(4-ethoxycarbonylanilino)-3-[2-(4-ethylsulfonylanilino)ethylamino]-4-oxobutanoic acid
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](CC(=O)O)NCCNc2ccc(S(=O)(=O)CC)cc2)cc1
InChIInChI=1S/C23H29N3O7S/c1-3-33-23(30)16-5-7-18(8-6-16)26-22(29)20(15-21(27)28)25-14-13-24-17-9-11-19(12-10-17)34(31,32)4-2/h5-12,20,24-25H,3-4,13-15H2,1-2H3,(H,26,29)(H,27,28)/t20-/m0/s1
InChIKeyKJPZMGNZVWTIPD-FQEVSTJZSA-N
XLogP2.14
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylamino)-4-oxobutanoic acid
CID 1077880
ethyl 4-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]benzoate
CID 6453882
ethyl 4-[2-(benzenesulfonylsulfanyl)ethylamino]benzoate
CID 139752418
(3S)-5-(4-ethoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
CID 753761
ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]hexanoylamino]benzoate
CID 174348361
ethyl 4-[[(2R)-2-[(4-chlorophenyl)sulfonylamino]hexanoyl]amino]benzoate
CID 174366583
ethyl 4-(2-aminobutanoylamino)benzoate
CID 61252115
ethyl 4-(2-chloropropanoylamino)benzoate
CID 42599434
3-amino-N-(4-ethylsulfonylphenyl)-2-methylpropanamide
CID 62669246
ethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate
CID 889850
ethyl 4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]benzoate
CID 1007981
ethyl 4-[(2-amino-3-methoxypropanoyl)amino]benzoate
CID 81088417

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-ethoxycarbonylanilino)-3-[2-(4-ethylsulfonylanilino)ethylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-(4-ethoxycarbonylanilino)-3-[2-(4-ethylsulfonylanilino)ethylamino]-4-oxobutanoic acid (CID 26313997) is (3S)-4-(4-ethoxycarbonylanilino)-3-[2-(4-ethylsulfonylanilino)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-(4-ethoxycarbonylanilino)-3-[2-(4-ethylsulfonylanilino)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-(4-ethoxycarbonylanilino)-3-[2-(4-ethylsulfonylanilino)ethylamino]-4-oxobutanoic acid is CCOC(=O)c1ccc(NC(=O)[C@H](CC(=O)O)NCCNc2ccc(S(=O)(=O)CC)cc2)cc1.
What is the InChIKey of (3S)-4-(4-ethoxycarbonylanilino)-3-[2-(4-ethylsulfonylanilino)ethylamino]-4-oxobutanoic acid?
The InChIKey is KJPZMGNZVWTIPD-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29N3O7S/c1-3-33-23(30)16-5-7-18(8-6-16)26-22(29)20(15-21(27)28)25-14-13-24-17-9-11-19(12-10-17)34(31,32)4-2/h5-12,20,24-25H,3-4,13-15H2,1-2H3,(H,26,29)(H,27,28)/t20-/m0/s1.
What are the key properties of (3S)-4-(4-ethoxycarbonylanilino)-3-[2-(4-ethylsulfonylanilino)ethylamino]-4-oxobutanoic acid?
(3S)-4-(4-ethoxycarbonylanilino)-3-[2-(4-ethylsulfonylanilino)ethylamino]-4-oxobutanoic acid has a molecular weight of 491.57 g/mol, XLogP of 2.14, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-ethoxycarbonylanilino)-3-[2-(4-ethylsulfonylanilino)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 26313997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).