methyl (2S)-2-(prop-2-enoxycarbonylamino)propanoate

C8H13NO4 — CID 10081156

IUPACmethyl (2S)-2-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C8H13NO4/c1-4-5-13-8(11)9-6(2)7(10)12-3/h4,6H,1,5H2,2-3H3,(H,9,11)/t6-/m0/s1
InChIKeyNJIDTMUALCLNOT-LURJTMIESA-N
MW187.19 g/mol
LogP0.46
Rot. Bonds4

About methyl (2S)-2-(prop-2-enoxycarbonylamino)propanoate

methyl (2S)-2-(prop-2-enoxycarbonylamino)propanoate (PubChem CID 10081156) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is methyl (2S)-2-(prop-2-enoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(prop-2-enoxycarbonylamino)propanoate
PubChem CID10081156
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namemethyl (2S)-2-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C8H13NO4/c1-4-5-13-8(11)9-6(2)7(10)12-3/h4,6H,1,5H2,2-3H3,(H,9,11)/t6-/m0/s1
InChIKeyNJIDTMUALCLNOT-LURJTMIESA-N
XLogP0.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

l-Norvaline, N-allyloxycarbonyl-, ethyl ester
CID 91722481
(S)-3-Allyloxy-2-tert-butoxycarbonylamino-propionic acid methyl ester
CID 57846413
2-Acryloyloxyethyl urethane
CID 87964813
Ethyl 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoate
CID 126536712
l-Norvaline, N-allyloxycarbonyl-, allyl ester
CID 91722394
l-Alanine, N-allyloxycarbonyl-, ethyl ester
CID 6422685
Allyloxycarbonyl-L-serine methyl ester
CID 7020795
Methyl 2-(prop-2-enoxycarbonylamino)propanoate
CID 22154835
2-methylprop-2-enyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134855941
methyl (2S)-2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]propanoate
CID 164673637
3-Fluoro-2-{[(prop-2-en-1-yloxy)carbonyl]amino}propanoic acid
CID 165907040
(2S)-3-fluoro-2-{[(prop-2-en-1-yloxy)carbonyl]amino}propanoic acid
CID 165907041

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(prop-2-enoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-2-(prop-2-enoxycarbonylamino)propanoate (CID 10081156) is methyl (2S)-2-(prop-2-enoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(prop-2-enoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(prop-2-enoxycarbonylamino)propanoate is C=CCOC(=O)N[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(prop-2-enoxycarbonylamino)propanoate?
The InChIKey is NJIDTMUALCLNOT-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO4/c1-4-5-13-8(11)9-6(2)7(10)12-3/h4,6H,1,5H2,2-3H3,(H,9,11)/t6-/m0/s1.
What are the key properties of methyl (2S)-2-(prop-2-enoxycarbonylamino)propanoate?
methyl (2S)-2-(prop-2-enoxycarbonylamino)propanoate has a molecular weight of 187.19 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(prop-2-enoxycarbonylamino)propanoate is sourced from PubChem (CID 10081156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).