(3R)-3-(4-chlorothiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C12H16ClNO4S — CID 79427511

IUPAC(3R)-3-(4-chlorothiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cc(Cl)cs1
InChIInChI=1S/C12H16ClNO4S/c1-12(2,3)18-11(17)14-8(5-10(15)16)9-4-7(13)6-19-9/h4,6,8H,5H2,1-3H3,(H,14,17)(H,15,16)/t8-/m1/s1
InChIKeyRIKYZUQTAQPBPT-MRVPVSSYSA-N
MW305.78 g/mol
LogP3.44
Rot. Bonds4

About (3R)-3-(4-chlorothiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(3R)-3-(4-chlorothiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 79427511) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is (3R)-3-(4-chlorothiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-chlorothiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID79427511
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name(3R)-3-(4-chlorothiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cc(Cl)cs1
InChIInChI=1S/C12H16ClNO4S/c1-12(2,3)18-11(17)14-8(5-10(15)16)9-4-7(13)6-19-9/h4,6,8H,5H2,1-3H3,(H,14,17)(H,15,16)/t8-/m1/s1
InChIKeyRIKYZUQTAQPBPT-MRVPVSSYSA-N
XLogP3.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-(4-chlorothiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22608673
(3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 102841428
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methylthiophen-2-yl)propanoic acid
CID 78961811
tert-butyl N-[(1S)-1-(4-cyanothiophen-2-yl)-2-hydroxyethyl]carbamate
CID 163225922
3-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10542305
(3S)-3-(2,6-dimethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 115491993
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-thiophen-2-ylbutanoic acid
CID 102516088
tert-butyl N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)-2-hydroxyethyl]carbamate
CID 163225171
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 2756812
tert-butyl N-[(4-chlorothiophen-2-yl)methylamino]carbamate
CID 107237369

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorothiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (3R)-3-(4-chlorothiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 79427511) is (3R)-3-(4-chlorothiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (3R)-3-(4-chlorothiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (3R)-3-(4-chlorothiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cc(Cl)cs1.
What is the InChIKey of (3R)-3-(4-chlorothiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is RIKYZUQTAQPBPT-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-12(2,3)18-11(17)14-8(5-10(15)16)9-4-7(13)6-19-9/h4,6,8H,5H2,1-3H3,(H,14,17)(H,15,16)/t8-/m1/s1.
What are the key properties of (3R)-3-(4-chlorothiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(3R)-3-(4-chlorothiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 305.78 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorothiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 79427511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).