(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methylthiophen-2-yl)propanoic acid

C13H19NO4S — CID 78961811

IUPAC(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methylthiophen-2-yl)propanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C13H19NO4S/c1-8-5-6-10(19-8)9(7-11(15)16)14-12(17)18-13(2,3)4/h5-6,9H,7H2,1-4H3,(H,14,17)(H,15,16)/t9-/m1/s1
InChIKeyMFUAORVQWPTJAF-SECBINFHSA-N
MW285.37 g/mol
LogP3.10
Rot. Bonds4

About (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methylthiophen-2-yl)propanoic acid

(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methylthiophen-2-yl)propanoic acid (PubChem CID 78961811) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methylthiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methylthiophen-2-yl)propanoic acid
PubChem CID78961811
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methylthiophen-2-yl)propanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C13H19NO4S/c1-8-5-6-10(19-8)9(7-11(15)16)14-12(17)18-13(2,3)4/h5-6,9H,7H2,1-4H3,(H,14,17)(H,15,16)/t9-/m1/s1
InChIKeyMFUAORVQWPTJAF-SECBINFHSA-N
XLogP3.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methylthiophen-2-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-acetamido-3-(5-methylthiophen-2-yl)propanoic acid
CID 78947504
(3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 102841428
(3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103667688
(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
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 2756812
(3R)-3-(4-chlorothiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 79427511
tert-butyl N-[3,4-dihydroxy-4-(5-methylthiophen-2-yl)butyl]carbamate
CID 171884233
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 2766034
tert-butyl N-[(2S)-1-[methyl-[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 95181597
(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methylthiophen-2-yl)propanoic acid?
The IUPAC name of (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methylthiophen-2-yl)propanoic acid (CID 78961811) is (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methylthiophen-2-yl)propanoic acid.
What is the SMILES notation for (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methylthiophen-2-yl)propanoic acid?
The canonical SMILES for (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methylthiophen-2-yl)propanoic acid is Cc1ccc([C@@H](CC(=O)O)NC(=O)OC(C)(C)C)s1.
What is the InChIKey of (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methylthiophen-2-yl)propanoic acid?
The InChIKey is MFUAORVQWPTJAF-SECBINFHSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-8-5-6-10(19-8)9(7-11(15)16)14-12(17)18-13(2,3)4/h5-6,9H,7H2,1-4H3,(H,14,17)(H,15,16)/t9-/m1/s1.
What are the key properties of (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methylthiophen-2-yl)propanoic acid?
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methylthiophen-2-yl)propanoic acid has a molecular weight of 285.37 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methylthiophen-2-yl)propanoic acid is sourced from PubChem (CID 78961811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).