methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]-prop-2-enylamino]acetate

C17H28N2O5 — CID 11772180

IUPACmethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OC)C(=O)[C@H](C)N(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O5/c1-8-10-18(12-14(20)23-7)15(21)13(3)19(11-9-2)16(22)24-17(4,5)6/h8-9,13H,1-2,10-12H2,3-7H3/t13-/m0/s1
InChIKeyGWDXRPQAQUJDHE-ZDUSSCGKSA-N
MW340.42 g/mol
LogP1.99
Rot. Bonds8

About methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]-prop-2-enylamino]acetate

methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]-prop-2-enylamino]acetate (PubChem CID 11772180) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]-prop-2-enylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]-prop-2-enylamino]acetate
PubChem CID11772180
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Namemethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OC)C(=O)[C@H](C)N(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O5/c1-8-10-18(12-14(20)23-7)15(21)13(3)19(11-9-2)16(22)24-17(4,5)6/h8-9,13H,1-2,10-12H2,3-7H3/t13-/m0/s1
InChIKeyGWDXRPQAQUJDHE-ZDUSSCGKSA-N
XLogP1.99
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]-prop-2-enylamino]acetate with MolForge

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Related Compounds

Boc-D-N(allyl)Ala-Ala-OMe
CID 5471032
DL-Alanyl-DL-alanine, N,N'-dimethyl-N'-(byt-3-en-1-yloxycarbonyl)-, byt-3-en-1-yl ester
CID 91722432
tert-butyl (2S,6Z)-4-(2-methoxy-2-oxoethyl)-2-methyl-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
CID 11449789
Alanylalanine, N,N'-dimethyl-N'-allyloxycarbonyl-, isobutyl ester
CID 91717712
Alanylalanylalanine, N,N',N''-trimethyl-N''-allyloxycarbonyl-, isobutyl ester
CID 91717807
N-Boc-allylglycine methyl ester
CID 22243128
Boc-N(allyl)Ala-D-Ala-OMe
CID 54234443
tert-butyl N-[1-[methoxy(methyl)amino]-1-oxopropan-2-yl]-N-prop-2-enylcarbamate
CID 139529843
Ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate
CID 139529863
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate
CID 139529864
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylprop-2-enyl)amino]but-3-enoate
CID 166866940
Methyl 2-[but-3-enyl-[2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate
CID 10522090

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]-prop-2-enylamino]acetate?
The IUPAC name of methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]-prop-2-enylamino]acetate (CID 11772180) is methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]-prop-2-enylamino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]-prop-2-enylamino]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]-prop-2-enylamino]acetate is C=CCN(CC(=O)OC)C(=O)[C@H](C)N(CC=C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]-prop-2-enylamino]acetate?
The InChIKey is GWDXRPQAQUJDHE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-8-10-18(12-14(20)23-7)15(21)13(3)19(11-9-2)16(22)24-17(4,5)6/h8-9,13H,1-2,10-12H2,3-7H3/t13-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]-prop-2-enylamino]acetate?
methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]-prop-2-enylamino]acetate has a molecular weight of 340.42 g/mol, XLogP of 1.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoyl]-prop-2-enylamino]acetate is sourced from PubChem (CID 11772180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).