(2S)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]butanedioic acid

C13H14ClNO6 — CID 112732976

IUPAC(2S)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]butanedioic acid
SMILESCc1cc(Cl)ccc1OCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C13H14ClNO6/c1-7-4-8(14)2-3-10(7)21-6-11(16)15-9(13(19)20)5-12(17)18/h2-4,9H,5-6H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t9-/m0/s1
InChIKeyHMEIEOANNCADCT-VIFPVBQESA-N
MW315.71 g/mol
LogP1.07
Rot. Bonds7

About (2S)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]butanedioic acid

(2S)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]butanedioic acid (PubChem CID 112732976) has the molecular formula C13H14ClNO6 and a molecular weight of 315.71 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]butanedioic acid
PubChem CID112732976
Molecular FormulaC13H14ClNO6
Molecular Weight315.71 g/mol
Exact Mass315.05
IUPAC Name(2S)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]butanedioic acid
SMILESCc1cc(Cl)ccc1OCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C13H14ClNO6/c1-7-4-8(14)2-3-10(7)21-6-11(16)15-9(13(19)20)5-12(17)18/h2-4,9H,5-6H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t9-/m0/s1
InChIKeyHMEIEOANNCADCT-VIFPVBQESA-N
XLogP1.07
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822760
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]butanedioic acid
CID 78910185
(2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157568
2-(4-chloro-2-methylphenoxy)-N-pentan-3-ylacetamide
CID 112779196
3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-3-cyclopropylpropanoic acid
CID 81368508
N-butan-2-yl-2-(4-chloro-2-methylphenoxy)acetamide
CID 3558028
methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoate
CID 43404158
2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-N-propan-2-ylacetamide
CID 9299910
2-(4-chloro-2-methylphenoxy)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 16544805
2-(4-chloro-2-methylphenoxy)-N-[(1S)-1-pyridin-4-ylethyl]acetamide
CID 40585331
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 595733
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 43357584

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]butanedioic acid (CID 112732976) is (2S)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]butanedioic acid is Cc1cc(Cl)ccc1OCC(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]butanedioic acid?
The InChIKey is HMEIEOANNCADCT-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14ClNO6/c1-7-4-8(14)2-3-10(7)21-6-11(16)15-9(13(19)20)5-12(17)18/h2-4,9H,5-6H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]butanedioic acid?
(2S)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]butanedioic acid has a molecular weight of 315.71 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]butanedioic acid is sourced from PubChem (CID 112732976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).