2-(butan-2-ylamino)-2-(3-chlorophenyl)propanoic acid

C13H18ClNO2 — CID 61024539

IUPAC2-(butan-2-ylamino)-2-(3-chlorophenyl)propanoic acid
SMILESCCC(C)NC(C)(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-4-9(2)15-13(3,12(16)17)10-6-5-7-11(14)8-10/h5-9,15H,4H2,1-3H3,(H,16,17)
InChIKeyYTNMHZAYORERQG-UHFFFAOYSA-N
MW255.74 g/mol
LogP3.03
Rot. Bonds5

About 2-(butan-2-ylamino)-2-(3-chlorophenyl)propanoic acid

2-(butan-2-ylamino)-2-(3-chlorophenyl)propanoic acid (PubChem CID 61024539) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-2-(3-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(butan-2-ylamino)-2-(3-chlorophenyl)propanoic acid
PubChem CID61024539
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name2-(butan-2-ylamino)-2-(3-chlorophenyl)propanoic acid
SMILESCCC(C)NC(C)(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-4-9(2)15-13(3,12(16)17)10-6-5-7-11(14)8-10/h5-9,15H,4H2,1-3H3,(H,16,17)
InChIKeyYTNMHZAYORERQG-UHFFFAOYSA-N
XLogP3.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(butan-2-ylamino)-2-(3-chlorophenyl)butanoic acid
CID 61024537
2-(butan-2-ylamino)-2-(2,4-dichlorophenyl)propanoic acid
CID 61024255
2-(butan-2-ylamino)-2-(4-tert-butylphenyl)propanoic acid
CID 61024139
2-(butan-2-ylamino)-2-[3-(tetrazol-1-yl)phenyl]propanoic acid
CID 61024143
2-(butan-2-ylamino)-2-pyridin-4-ylpropanoic acid
CID 61024665
2-(butan-2-ylamino)-2-[4-(dimethylamino)phenyl]propanoic acid
CID 54908415
2-(benzylamino)-2-(3-chlorophenyl)propanamide
CID 60996285
2-(3-chlorophenyl)-2-methylpropanoic acid
CID 15582644
ethyl 2-(butan-2-ylamino)-2-(2,5-dichlorophenyl)propanoate
CID 61025629
2-(3-chlorophenyl)-2-(methylamino)butanoic acid
CID 43753632
3-(3-chlorophenyl)-3-hydroxy-2,2-dimethylpentanoic acid
CID 62396288
2-(butan-2-ylamino)-2-(3,4-difluorophenyl)propanamide
CID 54908455

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-2-(3-chlorophenyl)propanoic acid?
The IUPAC name of 2-(butan-2-ylamino)-2-(3-chlorophenyl)propanoic acid (CID 61024539) is 2-(butan-2-ylamino)-2-(3-chlorophenyl)propanoic acid.
What is the SMILES notation for 2-(butan-2-ylamino)-2-(3-chlorophenyl)propanoic acid?
The canonical SMILES for 2-(butan-2-ylamino)-2-(3-chlorophenyl)propanoic acid is CCC(C)NC(C)(C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-(butan-2-ylamino)-2-(3-chlorophenyl)propanoic acid?
The InChIKey is YTNMHZAYORERQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-4-9(2)15-13(3,12(16)17)10-6-5-7-11(14)8-10/h5-9,15H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-(butan-2-ylamino)-2-(3-chlorophenyl)propanoic acid?
2-(butan-2-ylamino)-2-(3-chlorophenyl)propanoic acid has a molecular weight of 255.74 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-2-(3-chlorophenyl)propanoic acid is sourced from PubChem (CID 61024539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).