methyl 4-[[2-(cyclopropylmethylamino)acetyl]amino]-4-phenylbutanoate;hydrochloride

C17H25ClN2O3 — CID 119777938

IUPACmethyl 4-[[2-(cyclopropylmethylamino)acetyl]amino]-4-phenylbutanoate;hydrochloride
SMILESCOC(=O)CCC(NC(=O)CNCC1CC1)c1ccccc1.Cl
InChIInChI=1S/C17H24N2O3.ClH/c1-22-17(21)10-9-15(14-5-3-2-4-6-14)19-16(20)12-18-11-13-7-8-13;/h2-6,13,15,18H,7-12H2,1H3,(H,19,20);1H
InChIKeySQKKRQDSDFVIAI-UHFFFAOYSA-N
MW340.85 g/mol
LogP2.22
Rot. Bonds9

About methyl 4-[[2-(cyclopropylmethylamino)acetyl]amino]-4-phenylbutanoate;hydrochloride

methyl 4-[[2-(cyclopropylmethylamino)acetyl]amino]-4-phenylbutanoate;hydrochloride (PubChem CID 119777938) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is methyl 4-[[2-(cyclopropylmethylamino)acetyl]amino]-4-phenylbutanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[[2-(cyclopropylmethylamino)acetyl]amino]-4-phenylbutanoate;hydrochloride
PubChem CID119777938
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Namemethyl 4-[[2-(cyclopropylmethylamino)acetyl]amino]-4-phenylbutanoate;hydrochloride
SMILESCOC(=O)CCC(NC(=O)CNCC1CC1)c1ccccc1.Cl
InChIInChI=1S/C17H24N2O3.ClH/c1-22-17(21)10-9-15(14-5-3-2-4-6-14)19-16(20)12-18-11-13-7-8-13;/h2-6,13,15,18H,7-12H2,1H3,(H,19,20);1H
InChIKeySQKKRQDSDFVIAI-UHFFFAOYSA-N
XLogP2.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(cyclopropylmethylamino)acetyl]amino]-3-phenylpropanoic acid
CID 61157097
methyl 4-[(2-chloroacetyl)amino]-4-phenylbutanoate
CID 154856523
(2S)-2-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107824278
2-(cyclopropylmethylamino)-N-(2-phenoxy-1-phenylethyl)acetamide;hydrochloride
CID 119779869
methyl 4-(4-aminobutanoylamino)-4-phenylbutanoate
CID 119320311
methyl 4-[4-(methylamino)butanoylamino]-4-phenylbutanoate
CID 119777925
methyl 4-[(4-amino-3-methoxybutanoyl)amino]-4-phenylbutanoate
CID 120591892
2-(cyclopropylmethylamino)-N-(1,1-diphenylpropan-2-yl)acetamide
CID 119716624
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
2-(cyclopropylmethylamino)-N-[1-(4-methylphenyl)propyl]acetamide;hydrochloride
CID 119687041
2-(cyclopropylmethylamino)-N-[2-(2-fluorophenoxy)-1-phenylethyl]acetamide
CID 119735715
N-[(4-bromophenyl)-phenylmethyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119750778

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(cyclopropylmethylamino)acetyl]amino]-4-phenylbutanoate;hydrochloride?
The IUPAC name of methyl 4-[[2-(cyclopropylmethylamino)acetyl]amino]-4-phenylbutanoate;hydrochloride (CID 119777938) is methyl 4-[[2-(cyclopropylmethylamino)acetyl]amino]-4-phenylbutanoate;hydrochloride.
What is the SMILES notation for methyl 4-[[2-(cyclopropylmethylamino)acetyl]amino]-4-phenylbutanoate;hydrochloride?
The canonical SMILES for methyl 4-[[2-(cyclopropylmethylamino)acetyl]amino]-4-phenylbutanoate;hydrochloride is COC(=O)CCC(NC(=O)CNCC1CC1)c1ccccc1.Cl.
What is the InChIKey of methyl 4-[[2-(cyclopropylmethylamino)acetyl]amino]-4-phenylbutanoate;hydrochloride?
The InChIKey is SQKKRQDSDFVIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3.ClH/c1-22-17(21)10-9-15(14-5-3-2-4-6-14)19-16(20)12-18-11-13-7-8-13;/h2-6,13,15,18H,7-12H2,1H3,(H,19,20);1H.
What are the key properties of methyl 4-[[2-(cyclopropylmethylamino)acetyl]amino]-4-phenylbutanoate;hydrochloride?
methyl 4-[[2-(cyclopropylmethylamino)acetyl]amino]-4-phenylbutanoate;hydrochloride has a molecular weight of 340.85 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(cyclopropylmethylamino)acetyl]amino]-4-phenylbutanoate;hydrochloride is sourced from PubChem (CID 119777938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).