(3S)-3-(4-bromophenyl)-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]propanoic acid

C14H16BrNO5S — CID 125149977

IUPAC(3S)-3-(4-bromophenyl)-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@H]1CCS(=O)(=O)C1)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO5S/c15-11-3-1-9(2-4-11)12(7-13(17)18)16-14(19)10-5-6-22(20,21)8-10/h1-4,10,12H,5-8H2,(H,16,19)(H,17,18)/t10-,12-/m0/s1
InChIKeyZCLMFSFHCQKHAQ-JQWIXIFHSA-N
MW390.26 g/mol
LogP1.52
Rot. Bonds5

About (3S)-3-(4-bromophenyl)-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]propanoic acid

(3S)-3-(4-bromophenyl)-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]propanoic acid (PubChem CID 125149977) has the molecular formula C14H16BrNO5S and a molecular weight of 390.26 g/mol. Its IUPAC name is (3S)-3-(4-bromophenyl)-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-bromophenyl)-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]propanoic acid
PubChem CID125149977
Molecular FormulaC14H16BrNO5S
Molecular Weight390.26 g/mol
Exact Mass388.99
IUPAC Name(3S)-3-(4-bromophenyl)-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@H]1CCS(=O)(=O)C1)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO5S/c15-11-3-1-9(2-4-11)12(7-13(17)18)16-14(19)10-5-6-22(20,21)8-10/h1-4,10,12H,5-8H2,(H,16,19)(H,17,18)/t10-,12-/m0/s1
InChIKeyZCLMFSFHCQKHAQ-JQWIXIFHSA-N
XLogP1.52
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-(4-bromophenyl)-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(3R)-N-benzhydryl-1,1-dioxothiolane-3-carboxamide
CID 26691772
3-(4-bromophenyl)-3-[(2,2-dimethylcyclopropanecarbonyl)amino]propanoic acid
CID 120516132
3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2766043
3-(4-chlorophenyl)-3-(cyclopentanecarbonylamino)propanoic acid
CID 45431108
(2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid
CID 93306016
3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid
CID 120513053
(3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid
CID 718076
N-(2,2-diphenylethyl)-1,1-dioxothiolane-3-carboxamide
CID 134012964
3-[1-(4-bromophenyl)propylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103550181
methyl 3-(4-bromophenyl)-3-(oxane-4-carbonylamino)propanoate
CID 51256962
3-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 119169710
(3R)-N-[(S)-(4-methoxyphenyl)-phenylmethyl]-1,1-dioxothiolane-3-carboxamide
CID 51925015

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromophenyl)-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(4-bromophenyl)-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]propanoic acid (CID 125149977) is (3S)-3-(4-bromophenyl)-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(4-bromophenyl)-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(4-bromophenyl)-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)[C@H]1CCS(=O)(=O)C1)c1ccc(Br)cc1.
What is the InChIKey of (3S)-3-(4-bromophenyl)-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]propanoic acid?
The InChIKey is ZCLMFSFHCQKHAQ-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H16BrNO5S/c15-11-3-1-9(2-4-11)12(7-13(17)18)16-14(19)10-5-6-22(20,21)8-10/h1-4,10,12H,5-8H2,(H,16,19)(H,17,18)/t10-,12-/m0/s1.
What are the key properties of (3S)-3-(4-bromophenyl)-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]propanoic acid?
(3S)-3-(4-bromophenyl)-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]propanoic acid has a molecular weight of 390.26 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromophenyl)-3-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 125149977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).