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

C16H23NO4 — CID 61172911

IUPAC(2S)-2-[3-(2-methoxyphenyl)propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)CCc1ccccc1OC)C(=O)O
InChIInChI=1S/C16H23NO4/c1-4-11(2)15(16(19)20)17-14(18)10-9-12-7-5-6-8-13(12)21-3/h5-8,11,15H,4,9-10H2,1-3H3,(H,17,18)(H,19,20)/t11?,15-/m0/s1
InChIKeyVNSDAHAKMLDKFO-MHTVFEQDSA-N
MW293.36 g/mol
LogP2.24
Rot. Bonds8

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

(2S)-2-[3-(2-methoxyphenyl)propanoylamino]-3-methylpentanoic acid (PubChem CID 61172911) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2S)-2-[3-(2-methoxyphenyl)propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(2-methoxyphenyl)propanoylamino]-3-methylpentanoic acid
PubChem CID61172911
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2S)-2-[3-(2-methoxyphenyl)propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)CCc1ccccc1OC)C(=O)O
InChIInChI=1S/C16H23NO4/c1-4-11(2)15(16(19)20)17-14(18)10-9-12-7-5-6-8-13(12)21-3/h5-8,11,15H,4,9-10H2,1-3H3,(H,17,18)(H,19,20)/t11?,15-/m0/s1
InChIKeyVNSDAHAKMLDKFO-MHTVFEQDSA-N
XLogP2.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-[3-(2-bromophenyl)propanoylamino]-3-methylpentanoic acid
CID 119193793
(2S,3S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 40614014
(2R,3S)-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-3-methylpentanoic acid
CID 98851400
methyl 3-[3-(2-methoxyphenyl)propanoylamino]pentanoate
CID 112533174
N-(1-hydroxypentan-3-yl)-3-(2-methoxyphenyl)propanamide
CID 115767199
4-amino-2-[3-(2-methoxyphenyl)propanoylamino]-4-oxobutanoic acid
CID 43240218
(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid
CID 7094652
3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid
CID 45433011
3-[[3-(2-methoxyphenyl)propanoylamino]methyl]pentanoic acid
CID 81066007
3-(2-methoxyphenyl)-N-phenylpropanamide
CID 7732837
2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylpentanoic acid
CID 119211962
(2S,3S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylpentanoic acid
CID 119194209

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2-methoxyphenyl)propanoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-(2-methoxyphenyl)propanoylamino]-3-methylpentanoic acid (CID 61172911) is (2S)-2-[3-(2-methoxyphenyl)propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-(2-methoxyphenyl)propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-(2-methoxyphenyl)propanoylamino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)CCc1ccccc1OC)C(=O)O.
What is the InChIKey of (2S)-2-[3-(2-methoxyphenyl)propanoylamino]-3-methylpentanoic acid?
The InChIKey is VNSDAHAKMLDKFO-MHTVFEQDSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-11(2)15(16(19)20)17-14(18)10-9-12-7-5-6-8-13(12)21-3/h5-8,11,15H,4,9-10H2,1-3H3,(H,17,18)(H,19,20)/t11?,15-/m0/s1.
What are the key properties of (2S)-2-[3-(2-methoxyphenyl)propanoylamino]-3-methylpentanoic acid?
(2S)-2-[3-(2-methoxyphenyl)propanoylamino]-3-methylpentanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2-methoxyphenyl)propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 61172911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).