2,2-dimethyl-4-(1-phenylbutan-2-ylamino)butanoic acid

C16H25NO2 — CID 122127230

IUPAC2,2-dimethyl-4-(1-phenylbutan-2-ylamino)butanoic acid
SMILESCCC(Cc1ccccc1)NCCC(C)(C)C(=O)O
InChIInChI=1S/C16H25NO2/c1-4-14(12-13-8-6-5-7-9-13)17-11-10-16(2,3)15(18)19/h5-9,14,17H,4,10-12H2,1-3H3,(H,18,19)
InChIKeyCSXMSCJRXSBSAQ-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.10
Rot. Bonds8

About 2,2-dimethyl-4-(1-phenylbutan-2-ylamino)butanoic acid

2,2-dimethyl-4-(1-phenylbutan-2-ylamino)butanoic acid (PubChem CID 122127230) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2,2-dimethyl-4-(1-phenylbutan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(1-phenylbutan-2-ylamino)butanoic acid
PubChem CID122127230
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2,2-dimethyl-4-(1-phenylbutan-2-ylamino)butanoic acid
SMILESCCC(Cc1ccccc1)NCCC(C)(C)C(=O)O
InChIInChI=1S/C16H25NO2/c1-4-14(12-13-8-6-5-7-9-13)17-11-10-16(2,3)15(18)19/h5-9,14,17H,4,10-12H2,1-3H3,(H,18,19)
InChIKeyCSXMSCJRXSBSAQ-UHFFFAOYSA-N
XLogP3.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-phenylbutan-2-ylamino)butanamide
CID 79007526
4-[1-(2,4-dichlorophenyl)butan-2-ylamino]-2,2-dimethylbutanoic acid
CID 122127278
4-[(2-benzyl-3-phenylpropyl)amino]-2,2-dimethylbutanoic acid
CID 122127436
2-(1-phenylbutan-2-ylamino)ethyl carbamate
CID 83212188
tert-butyl N-ethyl-N-[2-(1-phenylbutan-2-ylamino)ethyl]carbamate
CID 107245260
N-(3-methoxypropyl)-1-phenylbutan-2-amine
CID 79007280
4-(heptan-4-ylamino)-2,2-dimethylbutanoic acid
CID 122127141
4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid
CID 107862064
(2S)-N-(2-methoxyethyl)-1-phenylbutan-2-amine
CID 97357815
N-(4-methoxybutyl)-1-phenylbutan-2-amine
CID 79008478
4-(methylamino)-N-(1-phenylbutan-2-yl)butanamide
CID 119766314
N-[(2R)-1-phenylbutan-2-yl]acetamide
CID 778652

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(1-phenylbutan-2-ylamino)butanoic acid?
The IUPAC name of 2,2-dimethyl-4-(1-phenylbutan-2-ylamino)butanoic acid (CID 122127230) is 2,2-dimethyl-4-(1-phenylbutan-2-ylamino)butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-(1-phenylbutan-2-ylamino)butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-(1-phenylbutan-2-ylamino)butanoic acid is CCC(Cc1ccccc1)NCCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-(1-phenylbutan-2-ylamino)butanoic acid?
The InChIKey is CSXMSCJRXSBSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-14(12-13-8-6-5-7-9-13)17-11-10-16(2,3)15(18)19/h5-9,14,17H,4,10-12H2,1-3H3,(H,18,19).
What are the key properties of 2,2-dimethyl-4-(1-phenylbutan-2-ylamino)butanoic acid?
2,2-dimethyl-4-(1-phenylbutan-2-ylamino)butanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(1-phenylbutan-2-ylamino)butanoic acid is sourced from PubChem (CID 122127230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).