methyl 7-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrochloride

C17H27ClN2O3 — CID 70402985

IUPACmethyl 7-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrochloride
SMILESCOC(=O)CCCCCCN[C@@H](Cc1ccccc1)C(N)=O.Cl
InChIInChI=1S/C17H26N2O3.ClH/c1-22-16(20)11-7-2-3-8-12-19-15(17(18)21)13-14-9-5-4-6-10-14;/h4-6,9-10,15,19H,2-3,7-8,11-13H2,1H3,(H2,18,21);1H/t15-;/m0./s1
InChIKeyVUPICTXWVJAKLG-RSAXXLAASA-N
MW342.87 g/mol
LogP2.22
Rot. Bonds11

About methyl 7-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrochloride

methyl 7-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrochloride (PubChem CID 70402985) has the molecular formula C17H27ClN2O3 and a molecular weight of 342.87 g/mol. Its IUPAC name is methyl 7-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 7-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrochloride
PubChem CID70402985
Molecular FormulaC17H27ClN2O3
Molecular Weight342.87 g/mol
Exact Mass342.17
IUPAC Namemethyl 7-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrochloride
SMILESCOC(=O)CCCCCCN[C@@H](Cc1ccccc1)C(N)=O.Cl
InChIInChI=1S/C17H26N2O3.ClH/c1-22-16(20)11-7-2-3-8-12-19-15(17(18)21)13-14-9-5-4-6-10-14;/h4-6,9-10,15,19H,2-3,7-8,11-13H2,1H3,(H2,18,21);1H/t15-;/m0./s1
InChIKeyVUPICTXWVJAKLG-RSAXXLAASA-N
XLogP2.22
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 52.22
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

methyl 6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]amino]hexanoate
CID 54072959
methyl 10-amino-11-phenylundecanoate;hydrochloride
CID 141254127
methyl 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanoate
CID 55169386
(2S)-3-phenyl-2-(propylamino)propanamide;yttrium
CID 59021356
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084
(3S)-4-phenyl-3-(2-phenylethylamino)butan-2-one
CID 69016992
(2,5-dioxopyrrolidin-1-yl) 8-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-8-oxooctanoate
CID 89032054
methyl 6-[[(2S)-1-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
CID 56836775
methyl 2-[[3-phenyl-2-(6-phenylhexanoylamino)propanoyl]amino]propanoate
CID 123314292
2-(2-methylprop-2-enylamino)-3-phenylpropanamide
CID 67567715
2-(pentylamino)-3-phenylpropanoic acid;hydrate
CID 175282297

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrochloride?
The IUPAC name of methyl 7-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrochloride (CID 70402985) is methyl 7-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrochloride.
What is the SMILES notation for methyl 7-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrochloride?
The canonical SMILES for methyl 7-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrochloride is COC(=O)CCCCCCN[C@@H](Cc1ccccc1)C(N)=O.Cl.
What is the InChIKey of methyl 7-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrochloride?
The InChIKey is VUPICTXWVJAKLG-RSAXXLAASA-N. The full InChI is InChI=1S/C17H26N2O3.ClH/c1-22-16(20)11-7-2-3-8-12-19-15(17(18)21)13-14-9-5-4-6-10-14;/h4-6,9-10,15,19H,2-3,7-8,11-13H2,1H3,(H2,18,21);1H/t15-;/m0./s1.
What are the key properties of methyl 7-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrochloride?
methyl 7-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrochloride has a molecular weight of 342.87 g/mol, XLogP of 2.22, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrochloride is sourced from PubChem (CID 70402985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).