(2S)-2-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methylpentanoic acid

C19H21NO4 — CID 91416190

IUPAC(2S)-2-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(-c2ccc(O)cc2)cc1)C(=O)O
InChIInChI=1S/C19H21NO4/c1-12(2)11-17(19(23)24)20-18(22)15-5-3-13(4-6-15)14-7-9-16(21)10-8-14/h3-10,12,17,21H,11H2,1-2H3,(H,20,22)(H,23,24)/t17-/m0/s1
InChIKeyQNNCVEKADARCOS-KRWDZBQOSA-N
MW327.38 g/mol
LogP3.29
Rot. Bonds6

About (2S)-2-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methylpentanoic acid

(2S)-2-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methylpentanoic acid (PubChem CID 91416190) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2S)-2-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methylpentanoic acid
PubChem CID91416190
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(2S)-2-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(-c2ccc(O)cc2)cc1)C(=O)O
InChIInChI=1S/C19H21NO4/c1-12(2)11-17(19(23)24)20-18(22)15-5-3-13(4-6-15)14-7-9-16(21)10-8-14/h3-10,12,17,21H,11H2,1-2H3,(H,20,22)(H,23,24)/t17-/m0/s1
InChIKeyQNNCVEKADARCOS-KRWDZBQOSA-N
XLogP3.29
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119188047
(2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119361717
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid
CID 78975427
(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid
CID 971688
(2S)-4-methyl-2-[(4-propanoylbenzoyl)amino]pentanoic acid
CID 119361961
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxybenzamide
CID 18186637
4-methyl-2-(pyridine-4-carbonylamino)pentanoic acid
CID 16777118
4-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120516103
2-[(4-hydroxy-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 107674632
2-[(4-benzamidobenzoyl)amino]-4-methylpentanoic acid
CID 119188161

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methylpentanoic acid (CID 91416190) is (2S)-2-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1ccc(-c2ccc(O)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methylpentanoic acid?
The InChIKey is QNNCVEKADARCOS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21NO4/c1-12(2)11-17(19(23)24)20-18(22)15-5-3-13(4-6-15)14-7-9-16(21)10-8-14/h3-10,12,17,21H,11H2,1-2H3,(H,20,22)(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methylpentanoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 91416190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).