methyl 2-[(2-aminopentanoylamino)methyl]-3-(3-methylphenyl)propanoate

C17H26N2O3 — CID 119320341

IUPACmethyl 2-[(2-aminopentanoylamino)methyl]-3-(3-methylphenyl)propanoate
SMILESCCCC(N)C(=O)NCC(Cc1cccc(C)c1)C(=O)OC
InChIInChI=1S/C17H26N2O3/c1-4-6-15(18)16(20)19-11-14(17(21)22-3)10-13-8-5-7-12(2)9-13/h5,7-9,14-15H,4,6,10-11,18H2,1-3H3,(H,19,20)
InChIKeyDNCFXQUXXBRLKH-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.57
Rot. Bonds8

About methyl 2-[(2-aminopentanoylamino)methyl]-3-(3-methylphenyl)propanoate

methyl 2-[(2-aminopentanoylamino)methyl]-3-(3-methylphenyl)propanoate (PubChem CID 119320341) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is methyl 2-[(2-aminopentanoylamino)methyl]-3-(3-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-aminopentanoylamino)methyl]-3-(3-methylphenyl)propanoate
PubChem CID119320341
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Namemethyl 2-[(2-aminopentanoylamino)methyl]-3-(3-methylphenyl)propanoate
SMILESCCCC(N)C(=O)NCC(Cc1cccc(C)c1)C(=O)OC
InChIInChI=1S/C17H26N2O3/c1-4-6-15(18)16(20)19-11-14(17(21)22-3)10-13-8-5-7-12(2)9-13/h5,7-9,14-15H,4,6,10-11,18H2,1-3H3,(H,19,20)
InChIKeyDNCFXQUXXBRLKH-UHFFFAOYSA-N
XLogP1.57
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[(3-amino-2-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride
CID 120500577
methyl 2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride
CID 119320346
methyl 2-[[[2-amino-2-(4-methylphenyl)acetyl]amino]methyl]-3-(3-methylphenyl)propanoate
CID 120668341
2-amino-N-[(3-methylphenyl)methyl]pentanamide;hydrochloride
CID 119281680
methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride
CID 50988546
methyl 2-amino-4-(3-methylphenyl)butanoate
CID 116851529
ethyl (2R)-2-amino-3-(3-methylphenyl)propanoate
CID 92959953
2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]pentanoic acid
CID 65223842
(2S)-2-amino-N-[(3-methoxyphenyl)methyl]pentanamide
CID 107568769
2-amino-N-[(3-methylphenyl)methyl]butanamide
CID 60915006
methyl 2-[(3-methylphenyl)methyl]-3-[(2-thiomorpholin-3-ylacetyl)amino]propanoate
CID 119938884
methyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride
CID 119778002

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-aminopentanoylamino)methyl]-3-(3-methylphenyl)propanoate?
The IUPAC name of methyl 2-[(2-aminopentanoylamino)methyl]-3-(3-methylphenyl)propanoate (CID 119320341) is methyl 2-[(2-aminopentanoylamino)methyl]-3-(3-methylphenyl)propanoate.
What is the SMILES notation for methyl 2-[(2-aminopentanoylamino)methyl]-3-(3-methylphenyl)propanoate?
The canonical SMILES for methyl 2-[(2-aminopentanoylamino)methyl]-3-(3-methylphenyl)propanoate is CCCC(N)C(=O)NCC(Cc1cccc(C)c1)C(=O)OC.
What is the InChIKey of methyl 2-[(2-aminopentanoylamino)methyl]-3-(3-methylphenyl)propanoate?
The InChIKey is DNCFXQUXXBRLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-4-6-15(18)16(20)19-11-14(17(21)22-3)10-13-8-5-7-12(2)9-13/h5,7-9,14-15H,4,6,10-11,18H2,1-3H3,(H,19,20).
What are the key properties of methyl 2-[(2-aminopentanoylamino)methyl]-3-(3-methylphenyl)propanoate?
methyl 2-[(2-aminopentanoylamino)methyl]-3-(3-methylphenyl)propanoate has a molecular weight of 306.41 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-aminopentanoylamino)methyl]-3-(3-methylphenyl)propanoate is sourced from PubChem (CID 119320341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).