(2S)-2-[(2-hydroxy-5-methoxybenzoyl)amino]-3-methylpentanoic acid

C14H19NO5 — CID 61174665

IUPAC(2S)-2-[(2-hydroxy-5-methoxybenzoyl)amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1cc(OC)ccc1O)C(=O)O
InChIInChI=1S/C14H19NO5/c1-4-8(2)12(14(18)19)15-13(17)10-7-9(20-3)5-6-11(10)16/h5-8,12,16H,4H2,1-3H3,(H,15,17)(H,18,19)/t8?,12-/m0/s1
InChIKeyYTFQABSPCYENFM-MYIOLCAUSA-N
MW281.31 g/mol
LogP1.63
Rot. Bonds6

About (2S)-2-[(2-hydroxy-5-methoxybenzoyl)amino]-3-methylpentanoic acid

(2S)-2-[(2-hydroxy-5-methoxybenzoyl)amino]-3-methylpentanoic acid (PubChem CID 61174665) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2S)-2-[(2-hydroxy-5-methoxybenzoyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-hydroxy-5-methoxybenzoyl)amino]-3-methylpentanoic acid
PubChem CID61174665
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(2S)-2-[(2-hydroxy-5-methoxybenzoyl)amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1cc(OC)ccc1O)C(=O)O
InChIInChI=1S/C14H19NO5/c1-4-8(2)12(14(18)19)15-13(17)10-7-9(20-3)5-6-11(10)16/h5-8,12,16H,4H2,1-3H3,(H,15,17)(H,18,19)/t8?,12-/m0/s1
InChIKeyYTFQABSPCYENFM-MYIOLCAUSA-N
XLogP1.63
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid
CID 113281512
(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107728036
(4S)-4-[(2-hydroxy-5-methoxybenzoyl)amino]pentanoic acid
CID 95359062
(2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 61174647
N-(1-aminopropan-2-yl)-2-hydroxy-5-methoxybenzamide
CID 63733200
[3,5-dibromo-4-[3-[(1-carboxy-2-methylbutyl)carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methyl-oxophosphanium
CID 123956164
N-(1-aminopentan-3-yl)-2-hydroxy-5-methoxybenzamide
CID 62651239
(2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137607
N-(4-amino-4-oxobutan-2-yl)-2-hydroxy-5-methoxybenzamide
CID 113245854
2-hydroxy-N-(1-iodo-3-methylbutan-2-yl)-5-methoxybenzamide
CID 107859859
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2-hydroxy-5-methoxybenzamide
CID 77039292
N-(1-cyanoethyl)-2-hydroxy-5-methoxybenzamide
CID 55207961

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-hydroxy-5-methoxybenzoyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-hydroxy-5-methoxybenzoyl)amino]-3-methylpentanoic acid (CID 61174665) is (2S)-2-[(2-hydroxy-5-methoxybenzoyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-hydroxy-5-methoxybenzoyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-hydroxy-5-methoxybenzoyl)amino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)c1cc(OC)ccc1O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-hydroxy-5-methoxybenzoyl)amino]-3-methylpentanoic acid?
The InChIKey is YTFQABSPCYENFM-MYIOLCAUSA-N. The full InChI is InChI=1S/C14H19NO5/c1-4-8(2)12(14(18)19)15-13(17)10-7-9(20-3)5-6-11(10)16/h5-8,12,16H,4H2,1-3H3,(H,15,17)(H,18,19)/t8?,12-/m0/s1.
What are the key properties of (2S)-2-[(2-hydroxy-5-methoxybenzoyl)amino]-3-methylpentanoic acid?
(2S)-2-[(2-hydroxy-5-methoxybenzoyl)amino]-3-methylpentanoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-hydroxy-5-methoxybenzoyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 61174665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).