(4S)-4-amino-5-[[(1S)-1-carboxy-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethyl]amino]-5-oxopentanoic acid

C18H22N4O7S — CID 131712270

IUPAC(4S)-4-amino-5-[[(1S)-1-carboxy-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethyl]amino]-5-oxopentanoic acid
SMILESCc1ccc(S(=O)(=O)n2cnc(C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O)c2)cc1
InChIInChI=1S/C18H22N4O7S/c1-11-2-4-13(5-3-11)30(28,29)22-9-12(20-10-22)8-15(18(26)27)21-17(25)14(19)6-7-16(23)24/h2-5,9-10,14-15H,6-8,19H2,1H3,(H,21,25)(H,23,24)(H,26,27)/t14-,15-/m0/s1
InChIKeyJRSLBCXMNHKRDZ-GJZGRUSLSA-N
MW438.46 g/mol
LogP-0.27
Rot. Bonds10

About (4S)-4-amino-5-[[(1S)-1-carboxy-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethyl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(1S)-1-carboxy-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethyl]amino]-5-oxopentanoic acid (PubChem CID 131712270) has the molecular formula C18H22N4O7S and a molecular weight of 438.46 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(1S)-1-carboxy-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[(1S)-1-carboxy-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethyl]amino]-5-oxopentanoic acid
PubChem CID131712270
Molecular FormulaC18H22N4O7S
Molecular Weight438.46 g/mol
Exact Mass438.12
IUPAC Name(4S)-4-amino-5-[[(1S)-1-carboxy-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethyl]amino]-5-oxopentanoic acid
SMILESCc1ccc(S(=O)(=O)n2cnc(C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O)c2)cc1
InChIInChI=1S/C18H22N4O7S/c1-11-2-4-13(5-3-11)30(28,29)22-9-12(20-10-22)8-15(18(26)27)21-17(25)14(19)6-7-16(23)24/h2-5,9-10,14-15H,6-8,19H2,1H3,(H,21,25)(H,23,24)(H,26,27)/t14-,15-/m0/s1
InChIKeyJRSLBCXMNHKRDZ-GJZGRUSLSA-N
XLogP-0.27
TPSA181.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 6455010
methyl 2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate
CID 561723
[1-(but-3-enylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]carbamic acid
CID 121437071
(2S)-N-[(2S,3S)-1,4-dicyclohexyl-3-hydroxybutan-2-yl]-2-(methylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanamide
CID 57104624
4-amino-5-[[1-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697894
2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 155168971
4-amino-5-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18220387
(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 67702873
1-(4-methylphenyl)sulfonylimidazole-4-carboxylic acid
CID 26967023
2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetonitrile
CID 70038414
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 22697886
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22700150

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(1S)-1-carboxy-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[(1S)-1-carboxy-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethyl]amino]-5-oxopentanoic acid (CID 131712270) is (4S)-4-amino-5-[[(1S)-1-carboxy-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[(1S)-1-carboxy-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[(1S)-1-carboxy-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethyl]amino]-5-oxopentanoic acid is Cc1ccc(S(=O)(=O)n2cnc(C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O)c2)cc1.
What is the InChIKey of (4S)-4-amino-5-[[(1S)-1-carboxy-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethyl]amino]-5-oxopentanoic acid?
The InChIKey is JRSLBCXMNHKRDZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H22N4O7S/c1-11-2-4-13(5-3-11)30(28,29)22-9-12(20-10-22)8-15(18(26)27)21-17(25)14(19)6-7-16(23)24/h2-5,9-10,14-15H,6-8,19H2,1H3,(H,21,25)(H,23,24)(H,26,27)/t14-,15-/m0/s1.
What are the key properties of (4S)-4-amino-5-[[(1S)-1-carboxy-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethyl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[(1S)-1-carboxy-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethyl]amino]-5-oxopentanoic acid has a molecular weight of 438.46 g/mol, XLogP of -0.27, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[(1S)-1-carboxy-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 131712270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).