2-[[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]methyl]-4-methylpentanoic acid

C19H30ClNO2 — CID 122127902

IUPAC2-[[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(Cc1cccc(Cl)c1)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C19H30ClNO2/c1-13(2)8-16(19(22)23)12-21-18(9-14(3)4)11-15-6-5-7-17(20)10-15/h5-7,10,13-14,16,18,21H,8-9,11-12H2,1-4H3,(H,22,23)
InChIKeyRJSLRBIXQYZVHW-UHFFFAOYSA-N
MW339.91 g/mol
LogP4.63
Rot. Bonds10

About 2-[[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]methyl]-4-methylpentanoic acid

2-[[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]methyl]-4-methylpentanoic acid (PubChem CID 122127902) has the molecular formula C19H30ClNO2 and a molecular weight of 339.91 g/mol. Its IUPAC name is 2-[[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]methyl]-4-methylpentanoic acid
PubChem CID122127902
Molecular FormulaC19H30ClNO2
Molecular Weight339.91 g/mol
Exact Mass339.20
IUPAC Name2-[[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(Cc1cccc(Cl)c1)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C19H30ClNO2/c1-13(2)8-16(19(22)23)12-21-18(9-14(3)4)11-15-6-5-7-17(20)10-15/h5-7,10,13-14,16,18,21H,8-9,11-12H2,1-4H3,(H,22,23)
InChIKeyRJSLRBIXQYZVHW-UHFFFAOYSA-N
XLogP4.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.91
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]methyl]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]hexanoic acid
CID 122039602
2-[[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]methyl]-4-methylpentanoic acid
CID 122127861
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
(2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]propanoic acid
CID 122038931
(2S)-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 39240389
N-[1-(3-chlorophenyl)propan-2-yl]-4-methylpentan-2-amine
CID 43694863
2-[(3-chlorophenyl)methyl]-4-fluorobutanoic acid
CID 80694134
2-chloro-3-(3-chlorophenyl)propanoic acid
CID 10867759
2-benzyl-4-methylpentanoic acid
CID 15416243
2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793205
3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 120515175
(2S)-3-(3-chlorophenyl)-2-(fluoroamino)propanoic acid
CID 174451213

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]methyl]-4-methylpentanoic acid (CID 122127902) is 2-[[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]methyl]-4-methylpentanoic acid is CC(C)CC(Cc1cccc(Cl)c1)NCC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]methyl]-4-methylpentanoic acid?
The InChIKey is RJSLRBIXQYZVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClNO2/c1-13(2)8-16(19(22)23)12-21-18(9-14(3)4)11-15-6-5-7-17(20)10-15/h5-7,10,13-14,16,18,21H,8-9,11-12H2,1-4H3,(H,22,23).
What are the key properties of 2-[[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]methyl]-4-methylpentanoic acid?
2-[[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]methyl]-4-methylpentanoic acid has a molecular weight of 339.91 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(3-chlorophenyl)-4-methylpentan-2-yl]amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122127902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).