(2S)-3-[[5-[4-(carbamoylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C21H31N5O7S — CID 10529317

IUPAC(2S)-3-[[5-[4-(carbamoylamino)butyl]-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(CCCCNC(N)=O)C2)C(=O)O)c(C)c1
InChIInChI=1S/C21H31N5O7S/c1-12-8-13(2)18(14(3)9-12)34(31,32)26-17(20(28)29)11-24-19(27)16-10-15(33-25-16)6-4-5-7-23-21(22)30/h8-9,15,17,26H,4-7,10-11H2,1-3H3,(H,24,27)(H,28,29)(H3,22,23,30)/t15?,17-/m0/s1
InChIKeyWIHMEUNVCQPVOZ-LWKPJOBUSA-N
MW497.57 g/mol
LogP0.44
Rot. Bonds12

About (2S)-3-[[5-[4-(carbamoylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2S)-3-[[5-[4-(carbamoylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 10529317) has the molecular formula C21H31N5O7S and a molecular weight of 497.57 g/mol. Its IUPAC name is (2S)-3-[[5-[4-(carbamoylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[5-[4-(carbamoylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID10529317
Molecular FormulaC21H31N5O7S
Molecular Weight497.57 g/mol
Exact Mass497.19
IUPAC Name(2S)-3-[[5-[4-(carbamoylamino)butyl]-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(CCCCNC(N)=O)C2)C(=O)O)c(C)c1
InChIInChI=1S/C21H31N5O7S/c1-12-8-13(2)18(14(3)9-12)34(31,32)26-17(20(28)29)11-24-19(27)16-10-15(33-25-16)6-4-5-7-23-21(22)30/h8-9,15,17,26H,4-7,10-11H2,1-3H3,(H,24,27)(H,28,29)(H3,22,23,30)/t15?,17-/m0/s1
InChIKeyWIHMEUNVCQPVOZ-LWKPJOBUSA-N
XLogP0.44
TPSA189.28 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 50.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-3-[[5-[4-(carbamoylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid with MolForge

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Related Compounds

(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
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
(2R)-3-(furan-3-carbonylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 45267547
3-[[3-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 139798834
3-[[3-[4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 70080625
(2S)-3-[[5-[4-(2,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 20638429
(2S)-3-[(4-ethyl-1H-pyrrole-2-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 139424709
(2R)-3-[(2-methoxybenzoyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 45268343
3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 18330164
N-(2-methylpropyl)-5-(5-phenoxypentyl)-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 130275036
(2R)-3-(benzylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 45270951
(2S)-3-[[8-[(1H-benzimidazol-2-ylamino)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 149432193

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[5-[4-(carbamoylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (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) is (2S)-3-[[5-[4-(carbamoylamino)butyl]-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-[4-(carbamoylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[5-[4-(carbamoylamino)butyl]-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(CCCCNC(N)=O)C2)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-3-[[5-[4-(carbamoylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is WIHMEUNVCQPVOZ-LWKPJOBUSA-N. The full InChI is InChI=1S/C21H31N5O7S/c1-12-8-13(2)18(14(3)9-12)34(31,32)26-17(20(28)29)11-24-19(27)16-10-15(33-25-16)6-4-5-7-23-21(22)30/h8-9,15,17,26H,4-7,10-11H2,1-3H3,(H,24,27)(H,28,29)(H3,22,23,30)/t15?,17-/m0/s1.
What are the key properties of (2S)-3-[[5-[4-(carbamoylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
(2S)-3-[[5-[4-(carbamoylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 497.57 g/mol, XLogP of 0.44, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[5-[4-(carbamoylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 10529317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).