bis(2-amino-3-phenylpropanoic acid);4-hydroxy-2-(propylamino)butanoic acid

C25H37N3O7 — CID 174963682

IUPACbis(2-amino-3-phenylpropanoic acid);4-hydroxy-2-(propylamino)butanoic acid
SMILESCCCNC(CCO)C(=O)O.NC(Cc1ccccc1)C(=O)O.NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/2C9H11NO2.C7H15NO3/c2*10-8(9(11)12)6-7-4-2-1-3-5-7;1-2-4-8-6(3-5-9)7(10)11/h2*1-5,8H,6,10H2,(H,11,12);6,8-9H,2-5H2,1H3,(H,10,11)
InChIKeyBAMDKKBVGRSPLH-UHFFFAOYSA-N
MW491.59 g/mol
LogP1.10
Rot. Bonds12

About bis(2-amino-3-phenylpropanoic acid);4-hydroxy-2-(propylamino)butanoic acid

bis(2-amino-3-phenylpropanoic acid);4-hydroxy-2-(propylamino)butanoic acid (PubChem CID 174963682) has the molecular formula C25H37N3O7 and a molecular weight of 491.59 g/mol. Its IUPAC name is bis(2-amino-3-phenylpropanoic acid);4-hydroxy-2-(propylamino)butanoic acid.

Molecular Properties

Compound Namebis(2-amino-3-phenylpropanoic acid);4-hydroxy-2-(propylamino)butanoic acid
PubChem CID174963682
Molecular FormulaC25H37N3O7
Molecular Weight491.59 g/mol
Exact Mass491.26
IUPAC Namebis(2-amino-3-phenylpropanoic acid);4-hydroxy-2-(propylamino)butanoic acid
SMILESCCCNC(CCO)C(=O)O.NC(Cc1ccccc1)C(=O)O.NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/2C9H11NO2.C7H15NO3/c2*10-8(9(11)12)6-7-4-2-1-3-5-7;1-2-4-8-6(3-5-9)7(10)11/h2*1-5,8H,6,10H2,(H,11,12);6,8-9H,2-5H2,1H3,(H,10,11)
InChIKeyBAMDKKBVGRSPLH-UHFFFAOYSA-N
XLogP1.10
TPSA196.20 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 51.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-amino-3-phenylpropanoic acid;ethanol
CID 129063061
ethyl carbonochloridate;4-hydroxy-2-(propylamino)butanoic acid;3-phenylpropan-1-ol
CID 174956567
benzyl (2S)-4-hydroxy-2-(propylamino)butanoate;hydrochloride
CID 172732914
2-aminoacetic acid;2-amino-3-hydroxypropanoic acid;4-hydroxy-2-(propylamino)butanoic acid
CID 174818632
calcium;hydride;4-hydroxy-2-(propylamino)butanoic acid;radon
CID 174783521
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
methyl 4-hydroxy-2-(propylamino)butanoate;3-phenylpropan-1-ol
CID 174808720
azane;4-hydroxy-2-(propylamino)butanoic acid;hydrate;hydrochloride
CID 174910345
(2S)-2-amino-3-phenylpropanoic acid;1,1'-biphenyl
CID 67133421

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-3-phenylpropanoic acid);4-hydroxy-2-(propylamino)butanoic acid?
The IUPAC name of bis(2-amino-3-phenylpropanoic acid);4-hydroxy-2-(propylamino)butanoic acid (CID 174963682) is bis(2-amino-3-phenylpropanoic acid);4-hydroxy-2-(propylamino)butanoic acid.
What is the SMILES notation for bis(2-amino-3-phenylpropanoic acid);4-hydroxy-2-(propylamino)butanoic acid?
The canonical SMILES for bis(2-amino-3-phenylpropanoic acid);4-hydroxy-2-(propylamino)butanoic acid is CCCNC(CCO)C(=O)O.NC(Cc1ccccc1)C(=O)O.NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of bis(2-amino-3-phenylpropanoic acid);4-hydroxy-2-(propylamino)butanoic acid?
The InChIKey is BAMDKKBVGRSPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11NO2.C7H15NO3/c2*10-8(9(11)12)6-7-4-2-1-3-5-7;1-2-4-8-6(3-5-9)7(10)11/h2*1-5,8H,6,10H2,(H,11,12);6,8-9H,2-5H2,1H3,(H,10,11).
What are the key properties of bis(2-amino-3-phenylpropanoic acid);4-hydroxy-2-(propylamino)butanoic acid?
bis(2-amino-3-phenylpropanoic acid);4-hydroxy-2-(propylamino)butanoic acid has a molecular weight of 491.59 g/mol, XLogP of 1.10, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-3-phenylpropanoic acid);4-hydroxy-2-(propylamino)butanoic acid is sourced from PubChem (CID 174963682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).