methyl (2S)-2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]propanoate

C10H16N2O5 — CID 164673637

IUPACmethyl (2S)-2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]propanoate
SMILESC=CCOC(=O)NCC(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C10H16N2O5/c1-4-5-17-10(15)11-6-8(13)12-7(2)9(14)16-3/h4,7H,1,5-6H2,2-3H3,(H,11,15)(H,12,13)/t7-/m0/s1
InChIKeyBCKWCIGNPXWUGA-ZETCQYMHSA-N
MW244.25 g/mol
LogP-0.42
Rot. Bonds6

About methyl (2S)-2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]propanoate

methyl (2S)-2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]propanoate (PubChem CID 164673637) has the molecular formula C10H16N2O5 and a molecular weight of 244.25 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]propanoate
PubChem CID164673637
Molecular FormulaC10H16N2O5
Molecular Weight244.25 g/mol
Exact Mass244.11
IUPAC Namemethyl (2S)-2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]propanoate
SMILESC=CCOC(=O)NCC(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C10H16N2O5/c1-4-5-17-10(15)11-6-8(13)12-7(2)9(14)16-3/h4,7H,1,5-6H2,2-3H3,(H,11,15)(H,12,13)/t7-/m0/s1
InChIKeyBCKWCIGNPXWUGA-ZETCQYMHSA-N
XLogP-0.42
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-acetamidoacetyl)amino]propanoate
CID 3128467
methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 11821341
prop-2-enyl N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 126513725
methyl (2R)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]propanoate
CID 134741415
prop-2-enyl N-[2-(chloromethylamino)-2-oxoethyl]carbamate
CID 167508048
methyl 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoate
CID 82961827
(2S)-2-[[2-(2-methylpropoxycarbonylamino)acetyl]amino]propanoic acid
CID 142115980
methyl (2S)-2-[[2-[(2-cyano-2-methylpropanoyl)amino]acetyl]amino]propanoate
CID 154717709
prop-2-enyl N-(2-aminopropyl)carbamate
CID 11321103
tert-butyl 2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetate
CID 11097680
methyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]propanoate
CID 23278807
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 137320750

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]propanoate (CID 164673637) is methyl (2S)-2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]propanoate is C=CCOC(=O)NCC(=O)N[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]propanoate?
The InChIKey is BCKWCIGNPXWUGA-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H16N2O5/c1-4-5-17-10(15)11-6-8(13)12-7(2)9(14)16-3/h4,7H,1,5-6H2,2-3H3,(H,11,15)(H,12,13)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]propanoate?
methyl (2S)-2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]propanoate has a molecular weight of 244.25 g/mol, XLogP of -0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]propanoate is sourced from PubChem (CID 164673637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).