(2R)-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanoic acid

C16H24ClNO2 — CID 27281938

IUPAC(2R)-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CC[C@@H](C(=O)O)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C16H24ClNO2/c1-11(2)18(12(3)4)10-9-15(16(19)20)13-5-7-14(17)8-6-13/h5-8,11-12,15H,9-10H2,1-4H3,(H,19,20)/t15-/m1/s1
InChIKeyWYUXCWDJOGRAFD-OAHLLOKOSA-N
MW297.83 g/mol
LogP4.02
Rot. Bonds7

About (2R)-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanoic acid

(2R)-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanoic acid (PubChem CID 27281938) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanoic acid
PubChem CID27281938
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Name(2R)-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CC[C@@H](C(=O)O)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C16H24ClNO2/c1-11(2)18(12(3)4)10-9-15(16(19)20)13-5-7-14(17)8-6-13/h5-8,11-12,15H,9-10H2,1-4H3,(H,19,20)/t15-/m1/s1
InChIKeyWYUXCWDJOGRAFD-OAHLLOKOSA-N
XLogP4.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid
CID 79434809
2-(4-chlorophenyl)-4-fluorobutanoic acid
CID 80694462
(2S)-2,4-bis(4-chlorophenyl)butanoic acid
CID 129322566
2-(4-chlorophenyl)-4-methylheptanoic acid
CID 79434395
2-(4-chlorophenyl)-4-ethoxybutanoic acid
CID 79440541
2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590790
2-(4-chlorophenyl)-4-[formyl-[2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid
CID 87135552
2-(4-chlorophenyl)-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 82134375
2-(4-chlorophenyl)-4-hydroxyhexanoic acid
CID 79441149
(2R)-3-acetyloxy-2-(4-chlorophenyl)propanoic acid
CID 10538158
2-(4-chlorophenyl)-6,6-dimethylhept-4-ynoic acid
CID 114190066
2-(4-chlorophenyl)-4-pyridin-4-ylbutanoic acid
CID 79019511

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanoic acid?
The IUPAC name of (2R)-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanoic acid (CID 27281938) is (2R)-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanoic acid?
The canonical SMILES for (2R)-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanoic acid is CC(C)N(CC[C@@H](C(=O)O)c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of (2R)-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanoic acid?
The InChIKey is WYUXCWDJOGRAFD-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-11(2)18(12(3)4)10-9-15(16(19)20)13-5-7-14(17)8-6-13/h5-8,11-12,15H,9-10H2,1-4H3,(H,19,20)/t15-/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanoic acid?
(2R)-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanoic acid has a molecular weight of 297.83 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 27281938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).