ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate

C13H23NO4 — CID 139529864

IUPACethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@@H](C)C(=O)OCC
InChIInChI=1S/C13H23NO4/c1-7-9-14(10(3)11(15)17-8-2)12(16)18-13(4,5)6/h7,10H,1,8-9H2,2-6H3/t10-/m0/s1
InChIKeyOFMWWHCVPGWXST-JTQLQIEISA-N
MW257.33 g/mol
LogP2.36
Rot. Bonds5

About ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate

ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate (PubChem CID 139529864) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate
PubChem CID139529864
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nameethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@@H](C)C(=O)OCC
InChIInChI=1S/C13H23NO4/c1-7-9-14(10(3)11(15)17-8-2)12(16)18-13(4,5)6/h7,10H,1,8-9H2,2-6H3/t10-/m0/s1
InChIKeyOFMWWHCVPGWXST-JTQLQIEISA-N
XLogP2.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 10421270
1-tert-butyl 2-methyl 2,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CID 9815988
Ethyl 2-(allyl(tert-butoxycarbonyl)amino)acetate
CID 10681689
Methyl 2-[[(1,1-dimethylethoxy)carbonyl]-2-propen-1-ylamino]-4-pentenoate
CID 11108397
(S)-di-tert-butyl1H-pyrrole-1,2(2H,5H)-dicarboxylate
CID 58263205
DL-Alanine, N-methyl-N-(byt-3-en-1-yloxycarbonyl)-, byt-3-en-1-yl ester
CID 91722427
tert-butyl (2S,6Z)-4-(2-methoxy-2-oxoethyl)-2-methyl-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
CID 11449789
Boc-N(allyl)Ala-N(allyl)Gly-OMe
CID 11772180
Diethyl [acetyl(prop-2-en-1-yl)amino]propanedioate
CID 71417693
tert-butyl N-[(3R)-2-oxooxetan-3-yl]-N-prop-2-enylcarbamate
CID 134879495
Alanine, N-methyl-N-allyloxycarbonyl-, butyl ester
CID 91717703
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pent-4-enoate
CID 11097582

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate?
The IUPAC name of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate (CID 139529864) is ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate?
The canonical SMILES for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate is C=CCN(C(=O)OC(C)(C)C)[C@@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate?
The InChIKey is OFMWWHCVPGWXST-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23NO4/c1-7-9-14(10(3)11(15)17-8-2)12(16)18-13(4,5)6/h7,10H,1,8-9H2,2-6H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate?
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate has a molecular weight of 257.33 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate is sourced from PubChem (CID 139529864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).