(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride

C19H25ClN2O4 — CID 70629808

IUPAC(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccccc1.Cl.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H13NO2.C9H11NO2.ClH/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;10-8(9(11)12)6-7-4-2-1-3-5-7;/h2-6,9H,7,11H2,1H3;1-5,8H,6,10H2,(H,11,12);1H/t9-;8-;/m00./s1
InChIKeyWALTZUYWJFOWQS-BFLLFUATSA-N
MW380.87 g/mol
LogP1.79
Rot. Bonds6

About (2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride

(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride (PubChem CID 70629808) has the molecular formula C19H25ClN2O4 and a molecular weight of 380.87 g/mol. Its IUPAC name is (2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
PubChem CID70629808
Molecular FormulaC19H25ClN2O4
Molecular Weight380.87 g/mol
Exact Mass380.15
IUPAC Name(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccccc1.Cl.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H13NO2.C9H11NO2.ClH/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;10-8(9(11)12)6-7-4-2-1-3-5-7;/h2-6,9H,7,11H2,1H3;1-5,8H,6,10H2,(H,11,12);1H/t9-;8-;/m00./s1
InChIKeyWALTZUYWJFOWQS-BFLLFUATSA-N
XLogP1.79
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 22763650
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ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
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(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
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CID 91596942
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CID 66995721
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CID 173334199
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
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CID 174857071

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride (CID 70629808) is (2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride is COC(=O)[C@@H](N)Cc1ccccc1.Cl.N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The InChIKey is WALTZUYWJFOWQS-BFLLFUATSA-N. The full InChI is InChI=1S/C10H13NO2.C9H11NO2.ClH/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;10-8(9(11)12)6-7-4-2-1-3-5-7;/h2-6,9H,7,11H2,1H3;1-5,8H,6,10H2,(H,11,12);1H/t9-;8-;/m00./s1.
What are the key properties of (2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride has a molecular weight of 380.87 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 70629808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).