(2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid

C14H17NO5S — CID 93306016

IUPAC(2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17NO5S/c16-13(11-6-7-21(19,20)9-11)15-12(14(17)18)8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,16)(H,17,18)/t11-,12+/m0/s1
InChIKeyUUPVGQZOBSKDHA-NWDGAFQWSA-N
MW311.36 g/mol
LogP0.23
Rot. Bonds5

About (2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid

(2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 93306016) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is (2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID93306016
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name(2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17NO5S/c16-13(11-6-7-21(19,20)9-11)15-12(14(17)18)8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,16)(H,17,18)/t11-,12+/m0/s1
InChIKeyUUPVGQZOBSKDHA-NWDGAFQWSA-N
XLogP0.23
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

ethyl (2R)-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoate
CID 94645730
ethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3-phenylpropanoate
CID 47071341
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
(2S)-3-phenyl-2-(piperidine-4-carbonylamino)propanoic acid
CID 59706027
(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 104902026
(3R)-N-benzhydryl-1,1-dioxothiolane-3-carboxamide
CID 26691772
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
(2R)-3-phenyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)propanoic acid
CID 14557388
(2R)-2-[(1-benzylpiperidine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 119367273
2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methylpentanoic acid
CID 43353310
N-[(2R)-1-[(1,1-dioxothiolan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 71829698
ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 68836892

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid (CID 93306016) is (2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid is O=C(N[C@H](Cc1ccccc1)C(=O)O)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is UUPVGQZOBSKDHA-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H17NO5S/c16-13(11-6-7-21(19,20)9-11)15-12(14(17)18)8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,16)(H,17,18)/t11-,12+/m0/s1.
What are the key properties of (2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 311.36 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 93306016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).