(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride

C13H20ClNO2 — CID 66836735

IUPAC(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride
SMILESCC(C)(C)N[C@@H](Cc1ccccc1)C(=O)O.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-13(2,3)14-11(12(15)16)9-10-7-5-4-6-8-10;/h4-8,11,14H,9H2,1-3H3,(H,15,16);1H/t11-;/m0./s1
InChIKeyYELVQFKPJMJZJE-MERQFXBCSA-N
MW257.76 g/mol
LogP2.49
Rot. Bonds4

About (2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride

(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride (PubChem CID 66836735) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is (2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride
PubChem CID66836735
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride
SMILESCC(C)(C)N[C@@H](Cc1ccccc1)C(=O)O.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-13(2,3)14-11(12(15)16)9-10-7-5-4-6-8-10;/h4-8,11,14H,9H2,1-3H3,(H,15,16);1H/t11-;/m0./s1
InChIKeyYELVQFKPJMJZJE-MERQFXBCSA-N
XLogP2.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(tert-butylamino)-3-(4-chlorophenyl)propanoic acid
CID 59385300
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid
CID 22799859
2-(tert-butylsulfamoylamino)-3-phenylpropanoic acid
CID 114805224
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
2-[(2-amino-2-methylpropanoyl)amino]-3-phenylpropanoic acid
CID 61265643
2-[[2-[[(2S)-2-(tert-butylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 167242834
(2R)-2-[(2-amino-2-ethylbutanoyl)amino]-3-phenylpropanoic acid
CID 103868984
2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid
CID 55102814
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
(2R)-2-[[2-[[2-(tert-butylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 167243280

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride?
The IUPAC name of (2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride (CID 66836735) is (2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride is CC(C)(C)N[C@@H](Cc1ccccc1)C(=O)O.Cl.
What is the InChIKey of (2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride?
The InChIKey is YELVQFKPJMJZJE-MERQFXBCSA-N. The full InChI is InChI=1S/C13H19NO2.ClH/c1-13(2,3)14-11(12(15)16)9-10-7-5-4-6-8-10;/h4-8,11,14H,9H2,1-3H3,(H,15,16);1H/t11-;/m0./s1.
What are the key properties of (2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride?
(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride has a molecular weight of 257.76 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride is sourced from PubChem (CID 66836735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).