(2S,3R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-hydroxybutanoic acid

C13H16ClNO5 — CID 104964843

IUPAC(2S,3R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
SMILESCc1cc(OCC(=O)N[C@H](C(=O)O)[C@@H](C)O)ccc1Cl
InChIInChI=1S/C13H16ClNO5/c1-7-5-9(3-4-10(7)14)20-6-11(17)15-12(8(2)16)13(18)19/h3-5,8,12,16H,6H2,1-2H3,(H,15,17)(H,18,19)/t8-,12+/m1/s1
InChIKeyYAXNGBDPXBZAOJ-PELKAZGASA-N
MW301.73 g/mol
LogP0.98
Rot. Bonds6

About (2S,3R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 104964843) has the molecular formula C13H16ClNO5 and a molecular weight of 301.73 g/mol. Its IUPAC name is (2S,3R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
PubChem CID104964843
Molecular FormulaC13H16ClNO5
Molecular Weight301.73 g/mol
Exact Mass301.07
IUPAC Name(2S,3R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
SMILESCc1cc(OCC(=O)N[C@H](C(=O)O)[C@@H](C)O)ccc1Cl
InChIInChI=1S/C13H16ClNO5/c1-7-5-9(3-4-10(7)14)20-6-11(17)15-12(8(2)16)13(18)19/h3-5,8,12,16H,6H2,1-2H3,(H,15,17)(H,18,19)/t8-,12+/m1/s1
InChIKeyYAXNGBDPXBZAOJ-PELKAZGASA-N
XLogP0.98
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-hydroxybutanoic 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

(2S,3R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964349
2-(4-chloro-3-methylphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 883675
2-(4-chloro-3-methylphenoxy)-N-(1-phenylethyl)acetamide
CID 2903059
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107823155
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 43238738
bis(2-(4-chloro-3-methylphenoxy)acetohydrazide);2,3-dihydroxybutanedioic acid
CID 19169518
2-(4-chloro-3-methylphenoxy)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 43916161
2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 17404295
methyl (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methylpentanoate
CID 9289599
3-hydroxy-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoic acid
CID 43238726
2-(4-chloro-3-methylphenoxy)-N-[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]acetamide
CID 39951201

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-hydroxybutanoic acid (CID 104964843) is (2S,3R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-hydroxybutanoic acid is Cc1cc(OCC(=O)N[C@H](C(=O)O)[C@@H](C)O)ccc1Cl.
What is the InChIKey of (2S,3R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-hydroxybutanoic acid?
The InChIKey is YAXNGBDPXBZAOJ-PELKAZGASA-N. The full InChI is InChI=1S/C13H16ClNO5/c1-7-5-9(3-4-10(7)14)20-6-11(17)15-12(8(2)16)13(18)19/h3-5,8,12,16H,6H2,1-2H3,(H,15,17)(H,18,19)/t8-,12+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 301.73 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104964843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).