2-[[2-(4-chlorophenyl)-4-methylpentanoyl]amino]-4-hydroxy-4-methylpentanoic acid

C18H26ClNO4 — CID 166300855

IUPAC2-[[2-(4-chlorophenyl)-4-methylpentanoyl]amino]-4-hydroxy-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)NC(CC(C)(C)O)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C18H26ClNO4/c1-11(2)9-14(12-5-7-13(19)8-6-12)16(21)20-15(17(22)23)10-18(3,4)24/h5-8,11,14-15,24H,9-10H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyRJXCMHAQIKRMDH-UHFFFAOYSA-N
MW355.86 g/mol
LogP3.20
Rot. Bonds8

About 2-[[2-(4-chlorophenyl)-4-methylpentanoyl]amino]-4-hydroxy-4-methylpentanoic acid

2-[[2-(4-chlorophenyl)-4-methylpentanoyl]amino]-4-hydroxy-4-methylpentanoic acid (PubChem CID 166300855) has the molecular formula C18H26ClNO4 and a molecular weight of 355.86 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-4-methylpentanoyl]amino]-4-hydroxy-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-4-methylpentanoyl]amino]-4-hydroxy-4-methylpentanoic acid
PubChem CID166300855
Molecular FormulaC18H26ClNO4
Molecular Weight355.86 g/mol
Exact Mass355.16
IUPAC Name2-[[2-(4-chlorophenyl)-4-methylpentanoyl]amino]-4-hydroxy-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)NC(CC(C)(C)O)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C18H26ClNO4/c1-11(2)9-14(12-5-7-13(19)8-6-12)16(21)20-15(17(22)23)10-18(3,4)24/h5-8,11,14-15,24H,9-10H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyRJXCMHAQIKRMDH-UHFFFAOYSA-N
XLogP3.20
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.86
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 175961360
2-(4-chlorophenyl)-3-[(2-hydroxy-2-methylpropyl)amino]propanoic acid
CID 68626161
(2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 40551472
2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-methylpentanamide
CID 81354853
2-[(4-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185164
2-(4-chlorophenyl)-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 82134375
(2S)-2-[[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120694411
(2S)-2,4-bis(4-chlorophenyl)butanoic acid
CID 129322566
(2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid
CID 114028706
2-[(5-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185166
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989
(2S)-2-[[2-(4-benzamidophenyl)-4-methylpentanoyl]amino]-3-[4-(2-carboxyethyl)phenyl]propanoic acid
CID 142041194

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-4-methylpentanoyl]amino]-4-hydroxy-4-methylpentanoic acid?
The IUPAC name of 2-[[2-(4-chlorophenyl)-4-methylpentanoyl]amino]-4-hydroxy-4-methylpentanoic acid (CID 166300855) is 2-[[2-(4-chlorophenyl)-4-methylpentanoyl]amino]-4-hydroxy-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-4-methylpentanoyl]amino]-4-hydroxy-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-4-methylpentanoyl]amino]-4-hydroxy-4-methylpentanoic acid is CC(C)CC(C(=O)NC(CC(C)(C)O)C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-4-methylpentanoyl]amino]-4-hydroxy-4-methylpentanoic acid?
The InChIKey is RJXCMHAQIKRMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO4/c1-11(2)9-14(12-5-7-13(19)8-6-12)16(21)20-15(17(22)23)10-18(3,4)24/h5-8,11,14-15,24H,9-10H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[2-(4-chlorophenyl)-4-methylpentanoyl]amino]-4-hydroxy-4-methylpentanoic acid?
2-[[2-(4-chlorophenyl)-4-methylpentanoyl]amino]-4-hydroxy-4-methylpentanoic acid has a molecular weight of 355.86 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-4-methylpentanoyl]amino]-4-hydroxy-4-methylpentanoic acid is sourced from PubChem (CID 166300855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).