2-amino-3-[4-(2-methylbutan-2-ylamino)phenyl]propanoic acid

C14H22N2O2 — CID 22603295

IUPAC2-amino-3-[4-(2-methylbutan-2-ylamino)phenyl]propanoic acid
SMILESCCC(C)(C)Nc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C14H22N2O2/c1-4-14(2,3)16-11-7-5-10(6-8-11)9-12(15)13(17)18/h5-8,12,16H,4,9,15H2,1-3H3,(H,17,18)
InChIKeyHLCMCIIFCAZJKU-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.24
Rot. Bonds6

About 2-amino-3-[4-(2-methylbutan-2-ylamino)phenyl]propanoic acid

2-amino-3-[4-(2-methylbutan-2-ylamino)phenyl]propanoic acid (PubChem CID 22603295) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-amino-3-[4-(2-methylbutan-2-ylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(2-methylbutan-2-ylamino)phenyl]propanoic acid
PubChem CID22603295
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2-amino-3-[4-(2-methylbutan-2-ylamino)phenyl]propanoic acid
SMILESCCC(C)(C)Nc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C14H22N2O2/c1-4-14(2,3)16-11-7-5-10(6-8-11)9-12(15)13(17)18/h5-8,12,16H,4,9,15H2,1-3H3,(H,17,18)
InChIKeyHLCMCIIFCAZJKU-UHFFFAOYSA-N
XLogP2.24
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-[4-(ethylamino)phenyl]propanoic acid;dihydrochloride
CID 22603322
2-amino-3-[4-(2-oxopropylamino)phenyl]propanoic acid;ethane
CID 145486712
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
(2S)-2-amino-3-[4-(benzylamino)phenyl]propanoic acid
CID 59773787
(2S)-2-amino-3-[4-(methylcarbamoylamino)phenyl]propanoic acid
CID 66819935
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
2-amino-3-(4-arsanylphenyl)propanoic acid
CID 173173215
2-amino-3-[4-[[3-(ethylamino)-3-methoxypropyl]amino]phenyl]propanoic acid
CID 143283889
(2S)-2-amino-3-[4-(phenylcarbamoylamino)phenyl]propanoic acid
CID 130323270
(2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid
CID 87167092
(2S)-2-amino-3-phenylpropanoic acid;ethanol
CID 129063061
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(2-methylbutan-2-ylamino)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(2-methylbutan-2-ylamino)phenyl]propanoic acid (CID 22603295) is 2-amino-3-[4-(2-methylbutan-2-ylamino)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(2-methylbutan-2-ylamino)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(2-methylbutan-2-ylamino)phenyl]propanoic acid is CCC(C)(C)Nc1ccc(CC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[4-(2-methylbutan-2-ylamino)phenyl]propanoic acid?
The InChIKey is HLCMCIIFCAZJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-14(2,3)16-11-7-5-10(6-8-11)9-12(15)13(17)18/h5-8,12,16H,4,9,15H2,1-3H3,(H,17,18).
What are the key properties of 2-amino-3-[4-(2-methylbutan-2-ylamino)phenyl]propanoic acid?
2-amino-3-[4-(2-methylbutan-2-ylamino)phenyl]propanoic acid has a molecular weight of 250.34 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(2-methylbutan-2-ylamino)phenyl]propanoic acid is sourced from PubChem (CID 22603295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).