(2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-3-phenylpropanoic acid

C24H26ClN3O5S2 — CID 24802981

IUPAC(2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-3-phenylpropanoic acid
SMILESCc1nc(NC(=O)CCCN[C@@H](Cc2ccccc2)C(=O)O)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C24H26ClN3O5S2/c1-15-22(17-10-11-18(25)20(14-17)35(2,32)33)34-24(27-15)28-21(29)9-6-12-26-19(23(30)31)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,19,26H,6,9,12-13H2,1-2H3,(H,30,31)(H,27,28,29)/t19-/m0/s1
InChIKeyGVRIUXAEJCIHSL-IBGZPJMESA-N
MW536.08 g/mol
LogP4.18
Rot. Bonds11

About (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-3-phenylpropanoic acid

(2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-3-phenylpropanoic acid (PubChem CID 24802981) has the molecular formula C24H26ClN3O5S2 and a molecular weight of 536.08 g/mol. Its IUPAC name is (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-3-phenylpropanoic acid
PubChem CID24802981
Molecular FormulaC24H26ClN3O5S2
Molecular Weight536.08 g/mol
Exact Mass535.10
IUPAC Name(2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-3-phenylpropanoic acid
SMILESCc1nc(NC(=O)CCCN[C@@H](Cc2ccccc2)C(=O)O)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C24H26ClN3O5S2/c1-15-22(17-10-11-18(25)20(14-17)35(2,32)33)34-24(27-15)28-21(29)9-6-12-26-19(23(30)31)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,19,26H,6,9,12-13H2,1-2H3,(H,30,31)(H,27,28,29)/t19-/m0/s1
InChIKeyGVRIUXAEJCIHSL-IBGZPJMESA-N
XLogP4.18
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.08
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-3-phenylpropanoic acid (CID 24802981) is (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-3-phenylpropanoic acid is Cc1nc(NC(=O)CCCN[C@@H](Cc2ccccc2)C(=O)O)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1.
What is the InChIKey of (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-3-phenylpropanoic acid?
The InChIKey is GVRIUXAEJCIHSL-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26ClN3O5S2/c1-15-22(17-10-11-18(25)20(14-17)35(2,32)33)34-24(27-15)28-21(29)9-6-12-26-19(23(30)31)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,19,26H,6,9,12-13H2,1-2H3,(H,30,31)(H,27,28,29)/t19-/m0/s1.
What are the key properties of (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-3-phenylpropanoic acid has a molecular weight of 536.08 g/mol, XLogP of 4.18, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 24802981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).