(2S)-2-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]ethylamino]-4-methylpentanoic acid

C20H27ClN4O5S2 — CID 24803154

IUPAC(2S)-2-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]ethylamino]-4-methylpentanoic acid
SMILESCC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCN[C@@H](CC(C)C)C(=O)O)c2)s1
InChIInChI=1S/C20H27ClN4O5S2/c1-11(2)9-16(19(27)28)22-7-8-23-32(29,30)17-10-14(5-6-15(17)21)18-12(3)24-20(31-18)25-13(4)26/h5-6,10-11,16,22-23H,7-9H2,1-4H3,(H,27,28)(H,24,25,26)/t16-/m0/s1
InChIKeyCDWUKYHQWSQEHZ-INIZCTEOSA-N
MW503.05 g/mol
LogP3.10
Rot. Bonds11

About (2S)-2-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]ethylamino]-4-methylpentanoic acid

(2S)-2-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]ethylamino]-4-methylpentanoic acid (PubChem CID 24803154) has the molecular formula C20H27ClN4O5S2 and a molecular weight of 503.05 g/mol. Its IUPAC name is (2S)-2-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]ethylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]ethylamino]-4-methylpentanoic acid
PubChem CID24803154
Molecular FormulaC20H27ClN4O5S2
Molecular Weight503.05 g/mol
Exact Mass502.11
IUPAC Name(2S)-2-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]ethylamino]-4-methylpentanoic acid
SMILESCC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCN[C@@H](CC(C)C)C(=O)O)c2)s1
InChIInChI=1S/C20H27ClN4O5S2/c1-11(2)9-16(19(27)28)22-7-8-23-32(29,30)17-10-14(5-6-15(17)21)18-12(3)24-20(31-18)25-13(4)26/h5-6,10-11,16,22-23H,7-9H2,1-4H3,(H,27,28)(H,24,25,26)/t16-/m0/s1
InChIKeyCDWUKYHQWSQEHZ-INIZCTEOSA-N
XLogP3.10
TPSA137.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.05
LogP ≤ 53.10
H-Bond Donors ≤ 54
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-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]ethylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]ethylamino]-4-methylpentanoic acid (CID 24803154) is (2S)-2-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]ethylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]ethylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]ethylamino]-4-methylpentanoic acid is CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCN[C@@H](CC(C)C)C(=O)O)c2)s1.
What is the InChIKey of (2S)-2-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]ethylamino]-4-methylpentanoic acid?
The InChIKey is CDWUKYHQWSQEHZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27ClN4O5S2/c1-11(2)9-16(19(27)28)22-7-8-23-32(29,30)17-10-14(5-6-15(17)21)18-12(3)24-20(31-18)25-13(4)26/h5-6,10-11,16,22-23H,7-9H2,1-4H3,(H,27,28)(H,24,25,26)/t16-/m0/s1.
What are the key properties of (2S)-2-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]ethylamino]-4-methylpentanoic acid?
(2S)-2-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]ethylamino]-4-methylpentanoic acid has a molecular weight of 503.05 g/mol, XLogP of 3.10, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]ethylamino]-4-methylpentanoic acid is sourced from PubChem (CID 24803154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).