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

C17H25NO5 — CID 119193748

IUPAC(2S,3S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)C(NC(=O)C(C)OCc1cccc(OC)c1)C(=O)O
InChIInChI=1S/C17H25NO5/c1-5-11(2)15(17(20)21)18-16(19)12(3)23-10-13-7-6-8-14(9-13)22-4/h6-9,11-12,15H,5,10H2,1-4H3,(H,18,19)(H,20,21)/t11-,12?,15?/m0/s1
InChIKeyZXBXNKHHQLOREK-BZUNDVKYSA-N
MW323.39 g/mol
LogP2.22
Rot. Bonds9

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

(2S,3S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-3-methylpentanoic acid (PubChem CID 119193748) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is (2S,3S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-3-methylpentanoic acid
PubChem CID119193748
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name(2S,3S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)C(NC(=O)C(C)OCc1cccc(OC)c1)C(=O)O
InChIInChI=1S/C17H25NO5/c1-5-11(2)15(17(20)21)18-16(19)12(3)23-10-13-7-6-8-14(9-13)22-4/h6-9,11-12,15H,5,10H2,1-4H3,(H,18,19)(H,20,21)/t11-,12?,15?/m0/s1
InChIKeyZXBXNKHHQLOREK-BZUNDVKYSA-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

(2S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4-methylpentanoic acid
CID 119361787
N-(3,5-dimethylphenyl)-2-[(3-methoxyphenyl)methoxy]propanamide
CID 46469470
3-methyl-2-(2-phenylmethoxypropanoylamino)butanoic acid
CID 43354070
3-[4-[2-[(3-methoxyphenyl)methoxy]propanoylamino]phenyl]-2-methylpropanoic acid
CID 120540630
2-[(3-methoxyphenyl)methoxy]-1-phenylpropan-1-one
CID 62030765
N'-[2-(4-chlorophenyl)acetyl]-2-[(3-methoxyphenyl)methoxy]propanehydrazide
CID 46452966
3-[(3-methoxyphenyl)methoxy]butanoic acid
CID 43536105
(2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid
CID 938942
N-(3-aminobutyl)-2-[(3-methoxyphenyl)methoxy]propanamide;hydrochloride
CID 119497040
2-[(3-methoxyphenyl)methoxy]-N-(2-phenoxyphenyl)propanamide
CID 46450815
(2R)-N-[3-(ethylaminomethyl)phenyl]-2-[(3-methoxyphenyl)methoxy]propanamide
CID 124570178
2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-N-propan-2-ylbenzamide
CID 60552955

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-3-methylpentanoic acid (CID 119193748) is (2S,3S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-3-methylpentanoic acid is CC[C@H](C)C(NC(=O)C(C)OCc1cccc(OC)c1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-3-methylpentanoic acid?
The InChIKey is ZXBXNKHHQLOREK-BZUNDVKYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-5-11(2)15(17(20)21)18-16(19)12(3)23-10-13-7-6-8-14(9-13)22-4/h6-9,11-12,15H,5,10H2,1-4H3,(H,18,19)(H,20,21)/t11-,12?,15?/m0/s1.
What are the key properties of (2S,3S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-3-methylpentanoic acid?
(2S,3S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-3-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,3S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 119193748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).