methyl (2S)-2-[5-(4-methylphenyl)pentanoylamino]propanoate

C16H23NO3 — CID 86865868

IUPACmethyl (2S)-2-[5-(4-methylphenyl)pentanoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCCCc1ccc(C)cc1
InChIInChI=1S/C16H23NO3/c1-12-8-10-14(11-9-12)6-4-5-7-15(18)17-13(2)16(19)20-3/h8-11,13H,4-7H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyKCABGTQXMUOCLB-ZDUSSCGKSA-N
MW277.36 g/mol
LogP2.39
Rot. Bonds7

About methyl (2S)-2-[5-(4-methylphenyl)pentanoylamino]propanoate

methyl (2S)-2-[5-(4-methylphenyl)pentanoylamino]propanoate (PubChem CID 86865868) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl (2S)-2-[5-(4-methylphenyl)pentanoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[5-(4-methylphenyl)pentanoylamino]propanoate
PubChem CID86865868
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl (2S)-2-[5-(4-methylphenyl)pentanoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCCCc1ccc(C)cc1
InChIInChI=1S/C16H23NO3/c1-12-8-10-14(11-9-12)6-4-5-7-15(18)17-13(2)16(19)20-3/h8-11,13H,4-7H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyKCABGTQXMUOCLB-ZDUSSCGKSA-N
XLogP2.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(4-methylphenoxy)butanoylamino]propanoate
CID 60638192
methyl 2-[4-(4-cyclopropylphenyl)butanoylamino]propanoate
CID 166283041
methyl (2S)-5-(hydroxyamino)-2-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoate
CID 91067270
methyl (2S)-2-[4-[(4-methylbenzoyl)amino]butanoylamino]propanoate
CID 52904468
N-(2-amino-2-oxoethyl)-5-(4-methylphenyl)pentanamide
CID 56784821
methyl 2-[[3-phenyl-2-(6-phenylhexanoylamino)propanoyl]amino]propanoate
CID 123314292
methyl 2-(pentanoylamino)propanoate
CID 541659
methyl 2-[(4-methylphenyl)methylamino]propanoate
CID 19362169
methyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate
CID 19166825
2-[(2S)-2-[4-(4-iodophenyl)butanoylamino]propanoyl]oxyacetic acid
CID 177221402
5-(4-methylphenyl)pentanoyl 5-(4-methylphenyl)pentanoate
CID 91119269
N-(1-amino-2-methylpropan-2-yl)-5-(4-methylphenyl)pentanamide
CID 119522094

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-(4-methylphenyl)pentanoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[5-(4-methylphenyl)pentanoylamino]propanoate (CID 86865868) is methyl (2S)-2-[5-(4-methylphenyl)pentanoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[5-(4-methylphenyl)pentanoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[5-(4-methylphenyl)pentanoylamino]propanoate is COC(=O)[C@H](C)NC(=O)CCCCc1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[5-(4-methylphenyl)pentanoylamino]propanoate?
The InChIKey is KCABGTQXMUOCLB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12-8-10-14(11-9-12)6-4-5-7-15(18)17-13(2)16(19)20-3/h8-11,13H,4-7H2,1-3H3,(H,17,18)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[5-(4-methylphenyl)pentanoylamino]propanoate?
methyl (2S)-2-[5-(4-methylphenyl)pentanoylamino]propanoate has a molecular weight of 277.36 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[5-(4-methylphenyl)pentanoylamino]propanoate is sourced from PubChem (CID 86865868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).