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

C20H24ClN3O7S2 — CID 24802815

IUPAC(2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]pentanedioic acid
SMILESCc1nc(NC(=O)CCCN[C@@H](CCC(=O)O)C(=O)O)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C20H24ClN3O7S2/c1-11-18(12-5-6-13(21)15(10-12)33(2,30)31)32-20(23-11)24-16(25)4-3-9-22-14(19(28)29)7-8-17(26)27/h5-6,10,14,22H,3-4,7-9H2,1-2H3,(H,26,27)(H,28,29)(H,23,24,25)/t14-/m0/s1
InChIKeyALDDXRMKJALSSF-AWEZNQCLSA-N
MW518.01 g/mol
LogP2.80
Rot. Bonds12

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

(2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]pentanedioic acid (PubChem CID 24802815) has the molecular formula C20H24ClN3O7S2 and a molecular weight of 518.01 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]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]pentanedioic acid
PubChem CID24802815
Molecular FormulaC20H24ClN3O7S2
Molecular Weight518.01 g/mol
Exact Mass517.07
IUPAC Name(2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]pentanedioic acid
SMILESCc1nc(NC(=O)CCCN[C@@H](CCC(=O)O)C(=O)O)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C20H24ClN3O7S2/c1-11-18(12-5-6-13(21)15(10-12)33(2,30)31)32-20(23-11)24-16(25)4-3-9-22-14(19(28)29)7-8-17(26)27/h5-6,10,14,22H,3-4,7-9H2,1-2H3,(H,26,27)(H,28,29)(H,23,24,25)/t14-/m0/s1
InChIKeyALDDXRMKJALSSF-AWEZNQCLSA-N
XLogP2.80
TPSA162.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.01
LogP ≤ 52.80
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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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]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]pentanedioic acid (CID 24802815) is (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]pentanedioic 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]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]pentanedioic acid is Cc1nc(NC(=O)CCCN[C@@H](CCC(=O)O)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]pentanedioic acid?
The InChIKey is ALDDXRMKJALSSF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24ClN3O7S2/c1-11-18(12-5-6-13(21)15(10-12)33(2,30)31)32-20(23-11)24-16(25)4-3-9-22-14(19(28)29)7-8-17(26)27/h5-6,10,14,22H,3-4,7-9H2,1-2H3,(H,26,27)(H,28,29)(H,23,24,25)/t14-/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]pentanedioic acid?
(2S)-2-[[4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]pentanedioic acid has a molecular weight of 518.01 g/mol, XLogP of 2.80, 12 rotatable bonds, 4 hydrogen bond donors, and 8 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]pentanedioic acid is sourced from PubChem (CID 24802815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).