(3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid

C16H17NO4S — CID 103667688

IUPAC(3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)NC(=O)OCc2ccccc2)s1
InChIInChI=1S/C16H17NO4S/c1-11-7-8-14(22-11)13(9-15(18)19)17-16(20)21-10-12-5-3-2-4-6-12/h2-8,13H,9-10H2,1H3,(H,17,20)(H,18,19)/t13-/m1/s1
InChIKeyNSXSHARIKMSGOB-CYBMUJFWSA-N
MW319.38 g/mol
LogP3.50
Rot. Bonds6

About (3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid

(3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 103667688) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is (3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID103667688
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name(3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)NC(=O)OCc2ccccc2)s1
InChIInChI=1S/C16H17NO4S/c1-11-7-8-14(22-11)13(9-15(18)19)17-16(20)21-10-12-5-3-2-4-6-12/h2-8,13H,9-10H2,1H3,(H,17,20)(H,18,19)/t13-/m1/s1
InChIKeyNSXSHARIKMSGOB-CYBMUJFWSA-N
XLogP3.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)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

benzyl N-[2,3-dihydroxy-3-(5-methylthiophen-2-yl)propyl]carbamate
CID 171855314
3-(4,5-dibromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 102841436
(3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104863011
3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 53441984
(3S)-3-acetamido-3-(5-methylthiophen-2-yl)propanoic acid
CID 78947504
(3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481074
4-(5-methylthiophen-2-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103819654
(3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid
CID 103667738
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
(3R)-3-(3-bromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103829215

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid (CID 103667688) is (3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid is Cc1ccc([C@@H](CC(=O)O)NC(=O)OCc2ccccc2)s1.
What is the InChIKey of (3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is NSXSHARIKMSGOB-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-11-7-8-14(22-11)13(9-15(18)19)17-16(20)21-10-12-5-3-2-4-6-12/h2-8,13H,9-10H2,1H3,(H,17,20)(H,18,19)/t13-/m1/s1.
What are the key properties of (3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid?
(3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 319.38 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 103667688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).