(2S)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C21H28N6O6S — CID 11799328

IUPAC(2S)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCNc3ncc[nH]3)C2)C(=O)O)c(C)c1
InChIInChI=1S/C21H28N6O6S/c1-12-8-13(2)18(14(3)9-12)34(31,32)27-17(20(29)30)11-25-19(28)16-10-15(33-26-16)4-5-22-21-23-6-7-24-21/h6-9,15,17,27H,4-5,10-11H2,1-3H3,(H,25,28)(H,29,30)(H2,22,23,24)/t15?,17-/m0/s1
InChIKeyFRCUMXSVNWAWGF-LWKPJOBUSA-N
MW492.56 g/mol
LogP0.83
Rot. Bonds11

About (2S)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2S)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 11799328) has the molecular formula C21H28N6O6S and a molecular weight of 492.56 g/mol. Its IUPAC name is (2S)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID11799328
Molecular FormulaC21H28N6O6S
Molecular Weight492.56 g/mol
Exact Mass492.18
IUPAC Name(2S)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCNc3ncc[nH]3)C2)C(=O)O)c(C)c1
InChIInChI=1S/C21H28N6O6S/c1-12-8-13(2)18(14(3)9-12)34(31,32)27-17(20(29)30)11-25-19(28)16-10-15(33-26-16)4-5-22-21-23-6-7-24-21/h6-9,15,17,27H,4-5,10-11H2,1-3H3,(H,25,28)(H,29,30)(H2,22,23,24)/t15?,17-/m0/s1
InChIKeyFRCUMXSVNWAWGF-LWKPJOBUSA-N
XLogP0.83
TPSA174.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]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-[[5-[4-(carbamoylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 10529317
(2S)-3-[[(1R)-1-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazol-1-ium-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 174309788
2-[(2,6-dichlorophenyl)sulfonylamino]-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
CID 139798814
2-(benzenesulfonamido)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-1,2-oxazolidine-3-carbonyl]amino]propanoic acid
CID 70242343
3-[[4-[3-(1H-imidazol-2-ylamino)propylamino]-3-methanimidoyl-5-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]benzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 142000946
2-(benzenesulfonamido)-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
CID 22006550
(2S)-3-[[1-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]indazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 54503019
3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 20614184
3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 20617720
2-(benzenesulfonamido)-3-[[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid
CID 22006497
(2S)-3-[(4-ethyl-1H-pyrrole-2-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 139424709
(2R)-3-(furan-3-carbonylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 45267547

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 11799328) is (2S)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCNc3ncc[nH]3)C2)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is FRCUMXSVNWAWGF-LWKPJOBUSA-N. The full InChI is InChI=1S/C21H28N6O6S/c1-12-8-13(2)18(14(3)9-12)34(31,32)27-17(20(29)30)11-25-19(28)16-10-15(33-26-16)4-5-22-21-23-6-7-24-21/h6-9,15,17,27H,4-5,10-11H2,1-3H3,(H,25,28)(H,29,30)(H2,22,23,24)/t15?,17-/m0/s1.
What are the key properties of (2S)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
(2S)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 492.56 g/mol, XLogP of 0.83, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 11799328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).