2-amino-3-(4-propan-2-ylanilino)propanoic acid

C12H18N2O2 — CID 103233337

IUPAC2-amino-3-(4-propan-2-ylanilino)propanoic acid
SMILESCC(C)c1ccc(NCC(N)C(=O)O)cc1
InChIInChI=1S/C12H18N2O2/c1-8(2)9-3-5-10(6-4-9)14-7-11(13)12(15)16/h3-6,8,11,14H,7,13H2,1-2H3,(H,15,16)
InChIKeyVBCDNQGMRHRNBJ-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.63
Rot. Bonds5

About 2-amino-3-(4-propan-2-ylanilino)propanoic acid

2-amino-3-(4-propan-2-ylanilino)propanoic acid (PubChem CID 103233337) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-amino-3-(4-propan-2-ylanilino)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-propan-2-ylanilino)propanoic acid
PubChem CID103233337
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-amino-3-(4-propan-2-ylanilino)propanoic acid
SMILESCC(C)c1ccc(NCC(N)C(=O)O)cc1
InChIInChI=1S/C12H18N2O2/c1-8(2)9-3-5-10(6-4-9)14-7-11(13)12(15)16/h3-6,8,11,14H,7,13H2,1-2H3,(H,15,16)
InChIKeyVBCDNQGMRHRNBJ-UHFFFAOYSA-N
XLogP1.63
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(3,4-dimethylanilino)propanoic acid
CID 103234153
2,4-diamino-4-(4-propan-2-ylphenyl)butanoic acid
CID 116942627
2-amino-3-[4-(cyanomethyl)anilino]propanoic acid
CID 103248146
(2S)-2-(4-propan-2-ylanilino)propanoic acid
CID 40788300
2-amino-3-(3-chloroanilino)propanoic acid
CID 103234190
ethane;1-(4-propan-2-ylanilino)propan-2-one
CID 143636599
(2S)-3-(4-chloroanilino)-2-methylpropanoic acid
CID 93107526
2-amino-4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylbutanoic acid
CID 60919629
2-amino-3-[[(1R)-1-(4-methylphenyl)ethyl]amino]propanoic acid
CID 103258828
2-(4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 39448754
2-amino-4-methyl-N-(4-propan-2-ylphenyl)pentanamide
CID 24696711
2-amino-3-(3-methoxyanilino)propanoic acid
CID 103234775

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-propan-2-ylanilino)propanoic acid?
The IUPAC name of 2-amino-3-(4-propan-2-ylanilino)propanoic acid (CID 103233337) is 2-amino-3-(4-propan-2-ylanilino)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-propan-2-ylanilino)propanoic acid?
The canonical SMILES for 2-amino-3-(4-propan-2-ylanilino)propanoic acid is CC(C)c1ccc(NCC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-(4-propan-2-ylanilino)propanoic acid?
The InChIKey is VBCDNQGMRHRNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-8(2)9-3-5-10(6-4-9)14-7-11(13)12(15)16/h3-6,8,11,14H,7,13H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-3-(4-propan-2-ylanilino)propanoic acid?
2-amino-3-(4-propan-2-ylanilino)propanoic acid has a molecular weight of 222.29 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-propan-2-ylanilino)propanoic acid is sourced from PubChem (CID 103233337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).