(2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid

C15H21NO4 — CID 107563743

IUPAC(2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)CCc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-3-4-13(15(18)19)16-14(17)10-7-11-5-8-12(20-2)9-6-11/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyAXJMENOEXURIIK-ZDUSSCGKSA-N
MW279.34 g/mol
LogP2.00
Rot. Bonds8

About (2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid

(2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid (PubChem CID 107563743) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid
PubChem CID107563743
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)CCc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-3-4-13(15(18)19)16-14(17)10-7-11-5-8-12(20-2)9-6-11/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyAXJMENOEXURIIK-ZDUSSCGKSA-N
XLogP2.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid
CID 112732957
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 94966664
2-[3-(4-methoxyphenoxy)propanoylamino]pentanoic acid
CID 43630645
(2R)-2-[3-(4-fluorophenyl)propanoylamino]pentanoic acid
CID 93252359
N-(1-aminopentan-2-yl)-3-(4-methoxyphenyl)propanamide
CID 65191439
2-[4-(4-methoxyphenyl)butan-2-ylamino]pentanoic acid
CID 65055651
N-butan-2-yl-3-(4-methoxyphenyl)propanamide
CID 4681975
2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid
CID 18919518
(2S)-2-(3-thiophen-3-ylpropanoylamino)pentanoic acid
CID 99851728
(2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid
CID 107143935
(2R)-2-[[(4-methoxyphenyl)methyl-methylcarbamoyl]amino]pentanoic acid
CID 107566389
(2S)-4-(4-methoxyphenyl)-2-(methylcarbamoylamino)butanoic acid
CID 139604971

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid (CID 107563743) is (2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid is CCC[C@H](NC(=O)CCc1ccc(OC)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid?
The InChIKey is AXJMENOEXURIIK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-4-13(15(18)19)16-14(17)10-7-11-5-8-12(20-2)9-6-11/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid?
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid is sourced from PubChem (CID 107563743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).