2,4-diamino-4-(4-propan-2-ylphenyl)butanoic acid

C13H20N2O2 — CID 116942627

IUPAC2,4-diamino-4-(4-propan-2-ylphenyl)butanoic acid
SMILESCC(C)c1ccc(C(N)CC(N)C(=O)O)cc1
InChIInChI=1S/C13H20N2O2/c1-8(2)9-3-5-10(6-4-9)11(14)7-12(15)13(16)17/h3-6,8,11-12H,7,14-15H2,1-2H3,(H,16,17)
InChIKeyHCIHEQAPEKESFV-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.61
Rot. Bonds5

About 2,4-diamino-4-(4-propan-2-ylphenyl)butanoic acid

2,4-diamino-4-(4-propan-2-ylphenyl)butanoic acid (PubChem CID 116942627) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2,4-diamino-4-(4-propan-2-ylphenyl)butanoic acid.

Molecular Properties

Compound Name2,4-diamino-4-(4-propan-2-ylphenyl)butanoic acid
PubChem CID116942627
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2,4-diamino-4-(4-propan-2-ylphenyl)butanoic acid
SMILESCC(C)c1ccc(C(N)CC(N)C(=O)O)cc1
InChIInChI=1S/C13H20N2O2/c1-8(2)9-3-5-10(6-4-9)11(14)7-12(15)13(16)17/h3-6,8,11-12H,7,14-15H2,1-2H3,(H,16,17)
InChIKeyHCIHEQAPEKESFV-UHFFFAOYSA-N
XLogP1.61
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-2,4-diamino-4-(4-methoxyphenyl)butanoic acid
CID 129462911
1-(4-propan-2-ylphenyl)butane-1,3-diamine
CID 116933197
2-amino-3-(4-propan-2-ylanilino)propanoic acid
CID 103233337
2,4-diamino-4-(6-methylnaphthalen-2-yl)butanoic acid
CID 116942743
(3S)-3-amino-3-(4-propan-2-ylphenyl)propanamide
CID 29059873
5-amino-5-(4-propan-2-ylphenyl)pentanoic acid
CID 54908179
2-amino-4-phenylpentanoic acid;hydrochloride
CID 70445326
2-amino-4-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 115241080
2-amino-2-(4-propan-2-ylphenyl)ethanol;hydrochloride
CID 155487486
2,4-diamino-4-(4-ethoxy-3-methylphenyl)butanoic acid
CID 116942673
(2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 129462959
2-amino-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 66205949

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-4-(4-propan-2-ylphenyl)butanoic acid?
The IUPAC name of 2,4-diamino-4-(4-propan-2-ylphenyl)butanoic acid (CID 116942627) is 2,4-diamino-4-(4-propan-2-ylphenyl)butanoic acid.
What is the SMILES notation for 2,4-diamino-4-(4-propan-2-ylphenyl)butanoic acid?
The canonical SMILES for 2,4-diamino-4-(4-propan-2-ylphenyl)butanoic acid is CC(C)c1ccc(C(N)CC(N)C(=O)O)cc1.
What is the InChIKey of 2,4-diamino-4-(4-propan-2-ylphenyl)butanoic acid?
The InChIKey is HCIHEQAPEKESFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-8(2)9-3-5-10(6-4-9)11(14)7-12(15)13(16)17/h3-6,8,11-12H,7,14-15H2,1-2H3,(H,16,17).
What are the key properties of 2,4-diamino-4-(4-propan-2-ylphenyl)butanoic acid?
2,4-diamino-4-(4-propan-2-ylphenyl)butanoic acid has a molecular weight of 236.31 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-4-(4-propan-2-ylphenyl)butanoic acid is sourced from PubChem (CID 116942627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).