(3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid

C21H25N3O6S — CID 155168524

IUPAC(3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C21H25N3O6S/c1-15-2-8-18(9-3-15)31(28,29)23-19(14-20(25)26)21(27)22-16-4-6-17(7-5-16)24-10-12-30-13-11-24/h2-9,19,23H,10-14H2,1H3,(H,22,27)(H,25,26)/t19-/m0/s1
InChIKeyPFUYRXPQCPTVDO-IBGZPJMESA-N
MW447.51 g/mol
LogP1.59
Rot. Bonds8

About (3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid

(3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid (PubChem CID 155168524) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is (3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid
PubChem CID155168524
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name(3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C21H25N3O6S/c1-15-2-8-18(9-3-15)31(28,29)23-19(14-20(25)26)21(27)22-16-4-6-17(7-5-16)24-10-12-30-13-11-24/h2-9,19,23H,10-14H2,1H3,(H,22,27)(H,25,26)/t19-/m0/s1
InChIKeyPFUYRXPQCPTVDO-IBGZPJMESA-N
XLogP1.59
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid (CID 155168524) is (3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid is Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of (3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid?
The InChIKey is PFUYRXPQCPTVDO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-15-2-8-18(9-3-15)31(28,29)23-19(14-20(25)26)21(27)22-16-4-6-17(7-5-16)24-10-12-30-13-11-24/h2-9,19,23H,10-14H2,1H3,(H,22,27)(H,25,26)/t19-/m0/s1.
What are the key properties of (3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid?
(3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid has a molecular weight of 447.51 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 155168524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).