(2S)-2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid

C13H20N2O2 — CID 46936944

IUPAC(2S)-2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid
SMILESCC(C)NCc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyRXWNCPQKMXQDHN-LBPRGKRZSA-N
MW236.31 g/mol
LogP1.14
Rot. Bonds6

About (2S)-2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid (PubChem CID 46936944) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid
PubChem CID46936944
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name(2S)-2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid
SMILESCC(C)NCc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyRXWNCPQKMXQDHN-LBPRGKRZSA-N
XLogP1.14
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-[4-(hydrazinylmethyl)phenyl]propanoic acid
CID 23653351
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
(2S)-2-amino-3-[4-[(3-methylbutanoylamino)methyl]phenyl]propanoic acid
CID 58987527
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
2-amino-3-phenylpropanoic acid;ethane
CID 91596942

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid (CID 46936944) is (2S)-2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid is CC(C)NCc1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid?
The InChIKey is RXWNCPQKMXQDHN-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid has a molecular weight of 236.31 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 46936944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).