methyl 3-methoxy-2-[3-(phenylmethoxycarbonylamino)propylamino]propanoate

C16H24N2O5 — CID 70963493

IUPACmethyl 3-methoxy-2-[3-(phenylmethoxycarbonylamino)propylamino]propanoate
SMILESCOCC(NCCCNC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C16H24N2O5/c1-21-12-14(15(19)22-2)17-9-6-10-18-16(20)23-11-13-7-4-3-5-8-13/h3-5,7-8,14,17H,6,9-12H2,1-2H3,(H,18,20)
InChIKeyISIYHLXIPRSYJX-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.08
Rot. Bonds10

About methyl 3-methoxy-2-[3-(phenylmethoxycarbonylamino)propylamino]propanoate

methyl 3-methoxy-2-[3-(phenylmethoxycarbonylamino)propylamino]propanoate (PubChem CID 70963493) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl 3-methoxy-2-[3-(phenylmethoxycarbonylamino)propylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-methoxy-2-[3-(phenylmethoxycarbonylamino)propylamino]propanoate
PubChem CID70963493
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Namemethyl 3-methoxy-2-[3-(phenylmethoxycarbonylamino)propylamino]propanoate
SMILESCOCC(NCCCNC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C16H24N2O5/c1-21-12-14(15(19)22-2)17-9-6-10-18-16(20)23-11-13-7-4-3-5-8-13/h3-5,7-8,14,17H,6,9-12H2,1-2H3,(H,18,20)
InChIKeyISIYHLXIPRSYJX-UHFFFAOYSA-N
XLogP1.08
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 170067550
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
methyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 10672089
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-2-[3-(phenylmethoxycarbonylamino)propylamino]propanoate?
The IUPAC name of methyl 3-methoxy-2-[3-(phenylmethoxycarbonylamino)propylamino]propanoate (CID 70963493) is methyl 3-methoxy-2-[3-(phenylmethoxycarbonylamino)propylamino]propanoate.
What is the SMILES notation for methyl 3-methoxy-2-[3-(phenylmethoxycarbonylamino)propylamino]propanoate?
The canonical SMILES for methyl 3-methoxy-2-[3-(phenylmethoxycarbonylamino)propylamino]propanoate is COCC(NCCCNC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 3-methoxy-2-[3-(phenylmethoxycarbonylamino)propylamino]propanoate?
The InChIKey is ISIYHLXIPRSYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-21-12-14(15(19)22-2)17-9-6-10-18-16(20)23-11-13-7-4-3-5-8-13/h3-5,7-8,14,17H,6,9-12H2,1-2H3,(H,18,20).
What are the key properties of methyl 3-methoxy-2-[3-(phenylmethoxycarbonylamino)propylamino]propanoate?
methyl 3-methoxy-2-[3-(phenylmethoxycarbonylamino)propylamino]propanoate has a molecular weight of 324.38 g/mol, XLogP of 1.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-2-[3-(phenylmethoxycarbonylamino)propylamino]propanoate is sourced from PubChem (CID 70963493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).