butyl 3-amino-2-(prop-2-enoylamino)propanoate

C10H18N2O3 — CID 118368066

IUPACbutyl 3-amino-2-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NC(CN)C(=O)OCCCC
InChIInChI=1S/C10H18N2O3/c1-3-5-6-15-10(14)8(7-11)12-9(13)4-2/h4,8H,2-3,5-7,11H2,1H3,(H,12,13)
InChIKeyVLXLEJICNDMAFR-UHFFFAOYSA-N
MW214.26 g/mol
LogP-0.04
Rot. Bonds7

About butyl 3-amino-2-(prop-2-enoylamino)propanoate

butyl 3-amino-2-(prop-2-enoylamino)propanoate (PubChem CID 118368066) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is butyl 3-amino-2-(prop-2-enoylamino)propanoate.

Molecular Properties

Compound Namebutyl 3-amino-2-(prop-2-enoylamino)propanoate
PubChem CID118368066
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Namebutyl 3-amino-2-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NC(CN)C(=O)OCCCC
InChIInChI=1S/C10H18N2O3/c1-3-5-6-15-10(14)8(7-11)12-9(13)4-2/h4,8H,2-3,5-7,11H2,1H3,(H,12,13)
InChIKeyVLXLEJICNDMAFR-UHFFFAOYSA-N
XLogP-0.04
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Boc-aminoethyl acrylamide
CID 156024528
Ethyl 2-(prop-2-enoylamino)propanoate
CID 20264008
N-acryloylalanine ethyl ester
CID 54390476
N-[2-oxo-2-[(2-oxooxolan-3-yl)amino]ethyl]prop-2-enamide
CID 58186102
Ethyl 2-[[2-(prop-2-enylamino)acetyl]amino]acetate
CID 79284929
Propan-2-yl 2-(prop-2-enoylamino)propanoate
CID 101874820
Tert-butyl 3-amino-2-(prop-2-enoylamino)propanoate
CID 118271554
Butyl 2-amino-3-(prop-2-enoylamino)propanoate
CID 118368064
Methyl 2-[[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetate
CID 123509499
N-[4-(prop-2-enoylamino)oxolan-3-yl]propanamide
CID 138622887
2-[2-(Prop-2-enoylamino)ethylamino]ethyl 2-methylpropanoate
CID 139438024
Ethyl 3-methyl-2-(prop-2-enoylamino)butanoate
CID 139498819

Frequently Asked Questions

What is the IUPAC name of butyl 3-amino-2-(prop-2-enoylamino)propanoate?
The IUPAC name of butyl 3-amino-2-(prop-2-enoylamino)propanoate (CID 118368066) is butyl 3-amino-2-(prop-2-enoylamino)propanoate.
What is the SMILES notation for butyl 3-amino-2-(prop-2-enoylamino)propanoate?
The canonical SMILES for butyl 3-amino-2-(prop-2-enoylamino)propanoate is C=CC(=O)NC(CN)C(=O)OCCCC.
What is the InChIKey of butyl 3-amino-2-(prop-2-enoylamino)propanoate?
The InChIKey is VLXLEJICNDMAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-3-5-6-15-10(14)8(7-11)12-9(13)4-2/h4,8H,2-3,5-7,11H2,1H3,(H,12,13).
What are the key properties of butyl 3-amino-2-(prop-2-enoylamino)propanoate?
butyl 3-amino-2-(prop-2-enoylamino)propanoate has a molecular weight of 214.26 g/mol, XLogP of -0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-amino-2-(prop-2-enoylamino)propanoate is sourced from PubChem (CID 118368066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).