(2S)-2-[3-[[(2S)-2-[(4-fluorophenyl)sulfonylcarbamoylamino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

C21H27FN6O7S — CID 10951519

IUPAC(2S)-2-[3-[[(2S)-2-[(4-fluorophenyl)sulfonylcarbamoylamino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(C)[C@H](NC(=O)NS(=O)(=O)c1ccc(F)cc1)C(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C21H27FN6O7S/c1-12(2)18(27-21(33)28-36(34,35)15-5-3-13(22)4-6-15)19(30)24-8-7-17(29)26-16(20(31)32)9-14-10-23-11-25-14/h3-6,10-12,16,18H,7-9H2,1-2H3,(H,23,25)(H,24,30)(H,26,29)(H,31,32)(H2,27,28,33)/t16-,18-/m0/s1
InChIKeyKEOZOSXSRCPWCB-WMZOPIPTSA-N
MW526.55 g/mol
LogP-0.12
Rot. Bonds12

About (2S)-2-[3-[[(2S)-2-[(4-fluorophenyl)sulfonylcarbamoylamino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[3-[[(2S)-2-[(4-fluorophenyl)sulfonylcarbamoylamino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 10951519) has the molecular formula C21H27FN6O7S and a molecular weight of 526.55 g/mol. Its IUPAC name is (2S)-2-[3-[[(2S)-2-[(4-fluorophenyl)sulfonylcarbamoylamino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[[(2S)-2-[(4-fluorophenyl)sulfonylcarbamoylamino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID10951519
Molecular FormulaC21H27FN6O7S
Molecular Weight526.55 g/mol
Exact Mass526.16
IUPAC Name(2S)-2-[3-[[(2S)-2-[(4-fluorophenyl)sulfonylcarbamoylamino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(C)[C@H](NC(=O)NS(=O)(=O)c1ccc(F)cc1)C(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C21H27FN6O7S/c1-12(2)18(27-21(33)28-36(34,35)15-5-3-13(22)4-6-15)19(30)24-8-7-17(29)26-16(20(31)32)9-14-10-23-11-25-14/h3-6,10-12,16,18H,7-9H2,1-2H3,(H,23,25)(H,24,30)(H,26,29)(H,31,32)(H2,27,28,33)/t16-,18-/m0/s1
InChIKeyKEOZOSXSRCPWCB-WMZOPIPTSA-N
XLogP-0.12
TPSA199.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 5-0.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[3-[[(2S)-2-[(4-fluorophenyl)sulfonylcarbamoylamino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanoylamino]propanoic acid
CID 10962053
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 10221026
2-[3-[(4-acetamidophenyl)sulfonylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 4193013
(2S)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 101074415
3-(1H-imidazol-5-yl)-2-[3-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoylamino]propanoic acid
CID 10026988
(2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
CID 10695500
(2S)-3-(1H-imidazol-5-yl)-2-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoylamino]propanoic acid
CID 102363674
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 163342512
(2S)-3-(1H-imidazol-5-yl)-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
CID 61173859
3-(1H-imidazol-5-yl)-2-[3-(1-sulfanylethylamino)propanoylamino]propanoic acid
CID 123248896
(2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894538
3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid
CID 118534669

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[(2S)-2-[(4-fluorophenyl)sulfonylcarbamoylamino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[3-[[(2S)-2-[(4-fluorophenyl)sulfonylcarbamoylamino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 10951519) is (2S)-2-[3-[[(2S)-2-[(4-fluorophenyl)sulfonylcarbamoylamino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[3-[[(2S)-2-[(4-fluorophenyl)sulfonylcarbamoylamino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[3-[[(2S)-2-[(4-fluorophenyl)sulfonylcarbamoylamino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is CC(C)[C@H](NC(=O)NS(=O)(=O)c1ccc(F)cc1)C(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[3-[[(2S)-2-[(4-fluorophenyl)sulfonylcarbamoylamino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is KEOZOSXSRCPWCB-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H27FN6O7S/c1-12(2)18(27-21(33)28-36(34,35)15-5-3-13(22)4-6-15)19(30)24-8-7-17(29)26-16(20(31)32)9-14-10-23-11-25-14/h3-6,10-12,16,18H,7-9H2,1-2H3,(H,23,25)(H,24,30)(H,26,29)(H,31,32)(H2,27,28,33)/t16-,18-/m0/s1.
What are the key properties of (2S)-2-[3-[[(2S)-2-[(4-fluorophenyl)sulfonylcarbamoylamino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[3-[[(2S)-2-[(4-fluorophenyl)sulfonylcarbamoylamino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 526.55 g/mol, XLogP of -0.12, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[(2S)-2-[(4-fluorophenyl)sulfonylcarbamoylamino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 10951519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).