(2S)-2-[3-(3-chlorophenoxy)propanoylamino]pentanoic acid

C14H18ClNO4 — CID 107564597

IUPAC(2S)-2-[3-(3-chlorophenoxy)propanoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)CCOc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H18ClNO4/c1-2-4-12(14(18)19)16-13(17)7-8-20-11-6-3-5-10(15)9-11/h3,5-6,9,12H,2,4,7-8H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyRDENVXCHSISFQA-LBPRGKRZSA-N
MW299.75 g/mol
LogP2.48
Rot. Bonds8

About (2S)-2-[3-(3-chlorophenoxy)propanoylamino]pentanoic acid

(2S)-2-[3-(3-chlorophenoxy)propanoylamino]pentanoic acid (PubChem CID 107564597) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is (2S)-2-[3-(3-chlorophenoxy)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(3-chlorophenoxy)propanoylamino]pentanoic acid
PubChem CID107564597
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name(2S)-2-[3-(3-chlorophenoxy)propanoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)CCOc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H18ClNO4/c1-2-4-12(14(18)19)16-13(17)7-8-20-11-6-3-5-10(15)9-11/h3,5-6,9,12H,2,4,7-8H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyRDENVXCHSISFQA-LBPRGKRZSA-N
XLogP2.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-chlorophenoxy)ethylamino]pentanoic acid
CID 43631975
2-[3-(4-methoxyphenoxy)propanoylamino]pentanoic acid
CID 43630645
2-[3-(3-chlorophenoxy)propanoylamino]-2-cyclopropylacetic acid
CID 62696320
(2S)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822042
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906016
methyl 3-(3-chlorophenoxy)propanoate
CID 28940074
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 80750925
CID 131885829
CID 131885829
(2R)-2-[[2-(3-fluorophenoxy)acetyl]amino]pentanoic acid
CID 107563444
2-[3-(3,4-dichlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 61242581
methyl 3-[3-(3-chlorophenoxy)propanoylamino]-3-(4-chlorophenyl)propanoate
CID 55668550
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid
CID 94460375

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-chlorophenoxy)propanoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[3-(3-chlorophenoxy)propanoylamino]pentanoic acid (CID 107564597) is (2S)-2-[3-(3-chlorophenoxy)propanoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[3-(3-chlorophenoxy)propanoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[3-(3-chlorophenoxy)propanoylamino]pentanoic acid is CCC[C@H](NC(=O)CCOc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(3-chlorophenoxy)propanoylamino]pentanoic acid?
The InChIKey is RDENVXCHSISFQA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-2-4-12(14(18)19)16-13(17)7-8-20-11-6-3-5-10(15)9-11/h3,5-6,9,12H,2,4,7-8H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[3-(3-chlorophenoxy)propanoylamino]pentanoic acid?
(2S)-2-[3-(3-chlorophenoxy)propanoylamino]pentanoic acid has a molecular weight of 299.75 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-chlorophenoxy)propanoylamino]pentanoic acid is sourced from PubChem (CID 107564597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).