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

C17H25NO5 — CID 119361787

IUPAC(2S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4-methylpentanoic acid
SMILESCOc1cccc(COC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C17H25NO5/c1-11(2)8-15(17(20)21)18-16(19)12(3)23-10-13-6-5-7-14(9-13)22-4/h5-7,9,11-12,15H,8,10H2,1-4H3,(H,18,19)(H,20,21)/t12?,15-/m0/s1
InChIKeyLTEUXHQRNOEFME-CVRLYYSRSA-N
MW323.39 g/mol
LogP2.22
Rot. Bonds9

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

(2S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4-methylpentanoic acid (PubChem CID 119361787) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is (2S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4-methylpentanoic acid
PubChem CID119361787
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name(2S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4-methylpentanoic acid
SMILESCOc1cccc(COC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C17H25NO5/c1-11(2)8-15(17(20)21)18-16(19)12(3)23-10-13-6-5-7-14(9-13)22-4/h5-7,9,11-12,15H,8,10H2,1-4H3,(H,18,19)(H,20,21)/t12?,15-/m0/s1
InChIKeyLTEUXHQRNOEFME-CVRLYYSRSA-N
XLogP2.22
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-(2-phenylmethoxypropanoylamino)pentanoic acid
CID 43353337
(2S,3S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-3-methylpentanoic acid
CID 119193748
2-[3-(3-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 43353303
3-[4-[2-[(3-methoxyphenyl)methoxy]propanoylamino]phenyl]-2-methylpropanoic acid
CID 120540630
2-[2-(3-methoxyphenoxy)propanoylamino]-3-phenylpropanoic acid
CID 53264150
N-(3,5-dimethylphenyl)-2-[(3-methoxyphenyl)methoxy]propanamide
CID 46469470
2-[(3-methoxyphenyl)methoxy]-1-phenylpropan-1-one
CID 62030765
(2R)-4-methyl-2-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pentanoic acid
CID 119363288
3-[(3-methoxyphenyl)methoxy]butanoic acid
CID 43536105
2-acetamido-3-[(3-methoxyphenyl)methoxy]propanoic acid
CID 65443170
(2S)-2-[2-(3-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 61155162
N-(3-aminobutyl)-2-[(3-methoxyphenyl)methoxy]propanamide;hydrochloride
CID 119497040

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4-methylpentanoic acid (CID 119361787) is (2S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4-methylpentanoic acid is COc1cccc(COC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4-methylpentanoic acid?
The InChIKey is LTEUXHQRNOEFME-CVRLYYSRSA-N. The full InChI is InChI=1S/C17H25NO5/c1-11(2)8-15(17(20)21)18-16(19)12(3)23-10-13-6-5-7-14(9-13)22-4/h5-7,9,11-12,15H,8,10H2,1-4H3,(H,18,19)(H,20,21)/t12?,15-/m0/s1.
What are the key properties of (2S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4-methylpentanoic acid?
(2S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4-methylpentanoic acid has a molecular weight of 323.39 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 119361787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).