(2R)-2-[2-(4-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid

C13H16ClNO5 — CID 107823311

IUPAC(2R)-2-[2-(4-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
SMILESCC(Oc1ccc(Cl)cc1)C(=O)N[C@H](CCO)C(=O)O
InChIInChI=1S/C13H16ClNO5/c1-8(20-10-4-2-9(14)3-5-10)12(17)15-11(6-7-16)13(18)19/h2-5,8,11,16H,6-7H2,1H3,(H,15,17)(H,18,19)/t8?,11-/m1/s1
InChIKeyRAUPWULMOQDQLD-QHDYGNBISA-N
MW301.73 g/mol
LogP1.06
Rot. Bonds7

About (2R)-2-[2-(4-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid

(2R)-2-[2-(4-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid (PubChem CID 107823311) has the molecular formula C13H16ClNO5 and a molecular weight of 301.73 g/mol. Its IUPAC name is (2R)-2-[2-(4-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(4-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
PubChem CID107823311
Molecular FormulaC13H16ClNO5
Molecular Weight301.73 g/mol
Exact Mass301.07
IUPAC Name(2R)-2-[2-(4-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
SMILESCC(Oc1ccc(Cl)cc1)C(=O)N[C@H](CCO)C(=O)O
InChIInChI=1S/C13H16ClNO5/c1-8(20-10-4-2-9(14)3-5-10)12(17)15-11(6-7-16)13(18)19/h2-5,8,11,16H,6-7H2,1H3,(H,15,17)(H,18,19)/t8?,11-/m1/s1
InChIKeyRAUPWULMOQDQLD-QHDYGNBISA-N
XLogP1.06
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenoxy)-N-[(2R)-1-hydroxybutan-2-yl]propanamide
CID 103920103
2-[2-(4-methylphenoxy)propanoylamino]pentanoic acid
CID 43630623
(2S,3R)-2-[2-(4-chlorophenoxy)propanoylamino]-3-hydroxybutanoic acid
CID 104964891
2-(4-chlorophenoxy)-N-(3-methylbutan-2-yl)propanamide
CID 133249921
(2S)-2-(2-phenoxypropanoylamino)pentanedioic acid
CID 61152729
(2S)-4-[2-(4-chlorophenoxy)propanoylamino]-2-hydroxybutanoic acid
CID 107834513
(2R)-2-(4-chlorophenoxy)-N-[(1R)-1-(4-chlorophenyl)ethyl]propanamide
CID 8751655
(2R)-2-(4-chlorophenoxy)-N-[(1R)-1-phenylethyl]propanamide
CID 2094690
(2S)-2-(4-chlorophenoxy)-N-(2-hydroxyethoxy)propanamide
CID 164935451
2-[2-(4-methylphenoxy)propanoylamino]butanoic acid
CID 43387334
4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid
CID 43091787
(2R)-2-[(5-chloro-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107822930

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(4-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-[2-(4-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid (CID 107823311) is (2R)-2-[2-(4-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-[2-(4-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-[2-(4-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid is CC(Oc1ccc(Cl)cc1)C(=O)N[C@H](CCO)C(=O)O.
What is the InChIKey of (2R)-2-[2-(4-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid?
The InChIKey is RAUPWULMOQDQLD-QHDYGNBISA-N. The full InChI is InChI=1S/C13H16ClNO5/c1-8(20-10-4-2-9(14)3-5-10)12(17)15-11(6-7-16)13(18)19/h2-5,8,11,16H,6-7H2,1H3,(H,15,17)(H,18,19)/t8?,11-/m1/s1.
What are the key properties of (2R)-2-[2-(4-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid?
(2R)-2-[2-(4-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid has a molecular weight of 301.73 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(4-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107823311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).