(2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid

C13H19NO2 — CID 42329580

IUPAC(2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1ccc(C[C@@H](CN)C(=O)O)cc1
InChIInChI=1S/C13H19NO2/c1-9(2)11-5-3-10(4-6-11)7-12(8-14)13(15)16/h3-6,9,12H,7-8,14H2,1-2H3,(H,15,16)/t12-/m0/s1
InChIKeyHNKBZBRLVYQWKW-LBPRGKRZSA-N
MW221.30 g/mol
LogP2.01
Rot. Bonds5

About (2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid

(2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid (PubChem CID 42329580) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid
PubChem CID42329580
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1ccc(C[C@@H](CN)C(=O)O)cc1
InChIInChI=1S/C13H19NO2/c1-9(2)11-5-3-10(4-6-11)7-12(8-14)13(15)16/h3-6,9,12H,7-8,14H2,1-2H3,(H,15,16)/t12-/m0/s1
InChIKeyHNKBZBRLVYQWKW-LBPRGKRZSA-N
XLogP2.01
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid
CID 42329583
5-amino-4-oxo-2-[(4-propan-2-ylphenyl)methyl]pentanoic acid;hydrochloride
CID 142758048
(2R)-2-(aminomethyl)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 170897457
(2R)-2-(aminomethyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 42079765
(2R)-2-(aminomethyl)-3-(4-phenylphenyl)propanoic acid
CID 29061371
(2S)-2-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 39241972
2-[(4-butan-2-ylphenyl)methyl]butanoic acid
CID 116930604
2,3-dimethyl-4-(4-propan-2-ylphenyl)butan-1-amine
CID 81014991
2-amino-3-(4-propan-2-ylphenyl)propanamide
CID 64990650
3-amino-4-methyl-5-(4-propan-2-ylphenyl)pentanoic acid
CID 53417419
(2S)-2-[(4-propan-2-ylphenyl)methyl]pent-4-enamide
CID 125467117
(2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate
CID 6956821

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid (CID 42329580) is (2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid is CC(C)c1ccc(C[C@@H](CN)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid?
The InChIKey is HNKBZBRLVYQWKW-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)11-5-3-10(4-6-11)7-12(8-14)13(15)16/h3-6,9,12H,7-8,14H2,1-2H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid?
(2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 42329580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).