(2S)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]-2-phenylacetic acid

C16H19N3O6S — CID 119372302

IUPAC(2S)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]-2-phenylacetic acid
SMILESCc1noc(C)c1S(=O)(=O)NC(C)C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C16H19N3O6S/c1-9-14(11(3)25-18-9)26(23,24)19-10(2)15(20)17-13(16(21)22)12-7-5-4-6-8-12/h4-8,10,13,19H,1-3H3,(H,17,20)(H,21,22)/t10?,13-/m0/s1
InChIKeyPFLOTVMXRBUOBL-HQVZTVAUSA-N
MW381.41 g/mol
LogP0.90
Rot. Bonds7

About (2S)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]-2-phenylacetic acid

(2S)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]-2-phenylacetic acid (PubChem CID 119372302) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is (2S)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]-2-phenylacetic acid
PubChem CID119372302
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC Name(2S)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]-2-phenylacetic acid
SMILESCc1noc(C)c1S(=O)(=O)NC(C)C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C16H19N3O6S/c1-9-14(11(3)25-18-9)26(23,24)19-10(2)15(20)17-13(16(21)22)12-7-5-4-6-8-12/h4-8,10,13,19H,1-3H3,(H,17,20)(H,21,22)/t10?,13-/m0/s1
InChIKeyPFLOTVMXRBUOBL-HQVZTVAUSA-N
XLogP0.90
TPSA138.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]propanoic acid
CID 119243729
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-phenylacetamide
CID 75459963
(2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[(2S)-2-phenylbutyl]propanamide
CID 51925027
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-(2-fluorophenyl)propanamide
CID 110408001
(2S)-2-[2-(methanesulfonamido)propanoylamino]-2-phenylacetic acid
CID 119372607
3,5-dimethyl-N-[(2S)-1-oxo-1-[2-(pyridine-2-carbonyl)hydrazinyl]propan-2-yl]-1,2-oxazole-4-sulfonamide
CID 36838227
3,5-dimethyl-N-(3-methyl-1-phenylbutyl)-1,2-oxazole-4-sulfonamide
CID 71902435
(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 35805706
(2S)-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-2-phenylacetic acid
CID 28778678
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-(methylamino)ethyl]propanamide
CID 119501278
cis-(1S,3R)-3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]cyclopentane-1-carboxylic acid
CID 120676458
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8629411

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]-2-phenylacetic acid (CID 119372302) is (2S)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]-2-phenylacetic acid is Cc1noc(C)c1S(=O)(=O)NC(C)C(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]-2-phenylacetic acid?
The InChIKey is PFLOTVMXRBUOBL-HQVZTVAUSA-N. The full InChI is InChI=1S/C16H19N3O6S/c1-9-14(11(3)25-18-9)26(23,24)19-10(2)15(20)17-13(16(21)22)12-7-5-4-6-8-12/h4-8,10,13,19H,1-3H3,(H,17,20)(H,21,22)/t10?,13-/m0/s1.
What are the key properties of (2S)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]-2-phenylacetic acid?
(2S)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]-2-phenylacetic acid has a molecular weight of 381.41 g/mol, XLogP of 0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]-2-phenylacetic acid is sourced from PubChem (CID 119372302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).