ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanoate;hydrochloride

C15H23ClN2O3 — CID 119290928

IUPACethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanoate;hydrochloride
SMILESCCOC(=O)CCCNC(=O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C15H22N2O3.ClH/c1-2-20-14(18)9-6-10-17-15(19)13(16)11-12-7-4-3-5-8-12;/h3-5,7-8,13H,2,6,9-11,16H2,1H3,(H,17,19);1H/t13-;/m0./s1
InChIKeyACQVLRYPPNOCLF-ZOWNYOTGSA-N
MW314.81 g/mol
LogP1.44
Rot. Bonds8

About ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanoate;hydrochloride

ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanoate;hydrochloride (PubChem CID 119290928) has the molecular formula C15H23ClN2O3 and a molecular weight of 314.81 g/mol. Its IUPAC name is ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanoate;hydrochloride
PubChem CID119290928
Molecular FormulaC15H23ClN2O3
Molecular Weight314.81 g/mol
Exact Mass314.14
IUPAC Nameethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanoate;hydrochloride
SMILESCCOC(=O)CCCNC(=O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C15H22N2O3.ClH/c1-2-20-14(18)9-6-10-17-15(19)13(16)11-12-7-4-3-5-8-12;/h3-5,7-8,13H,2,6,9-11,16H2,1H3,(H,17,19);1H/t13-;/m0./s1
InChIKeyACQVLRYPPNOCLF-ZOWNYOTGSA-N
XLogP1.44
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119281055
benzyl 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate;hydrochloride
CID 69462227
2-amino-N-decyl-3-phenylpropanamide
CID 122423651
2-amino-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 14308256
2-amino-N-ethyl-3-phenylpropanamide;hydrochloride
CID 53409094
2-amino-N-(3-methoxypropyl)-3-phenylpropanamide
CID 43153328
(2S)-2-amino-N-(5-methoxypentyl)-3-phenylpropanamide;hydrochloride
CID 119308000
2-amino-3-phenyl-N-(3-propoxypropyl)propanamide
CID 82942033
(2S)-2-amino-3-phenyl-N-(2-phenylethyl)propanamide;hydrochloride
CID 21308260
2-amino-3-phenyl-N-[3-(1-phenylethoxy)propyl]propanamide;hydrochloride
CID 119273566
(2S)-2-amino-N-[3-(ethylsulfonylamino)propyl]-3-phenylpropanamide;hydrochloride
CID 119311621
(2S)-2-amino-N-(8-aminooctyl)-3-phenylpropanamide
CID 134824441

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanoate;hydrochloride?
The IUPAC name of ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanoate;hydrochloride (CID 119290928) is ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanoate;hydrochloride.
What is the SMILES notation for ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanoate;hydrochloride?
The canonical SMILES for ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanoate;hydrochloride is CCOC(=O)CCCNC(=O)[C@@H](N)Cc1ccccc1.Cl.
What is the InChIKey of ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanoate;hydrochloride?
The InChIKey is ACQVLRYPPNOCLF-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H22N2O3.ClH/c1-2-20-14(18)9-6-10-17-15(19)13(16)11-12-7-4-3-5-8-12;/h3-5,7-8,13H,2,6,9-11,16H2,1H3,(H,17,19);1H/t13-;/m0./s1.
What are the key properties of ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanoate;hydrochloride?
ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanoate;hydrochloride has a molecular weight of 314.81 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanoate;hydrochloride is sourced from PubChem (CID 119290928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).