ethane;prop-2-enyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate

C13H26N2O4 — CID 142110693

IUPACethane;prop-2-enyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate
SMILESC=CCOC(=O)CNC(=O)C(O)C(N)CCC.CC
InChIInChI=1S/C11H20N2O4.C2H6/c1-3-5-8(12)10(15)11(16)13-7-9(14)17-6-4-2;1-2/h4,8,10,15H,2-3,5-7,12H2,1H3,(H,13,16);1-2H3
InChIKeyMBONKTCBSFWHOC-UHFFFAOYSA-N
MW274.36 g/mol
LogP0.35
Rot. Bonds8

About ethane;prop-2-enyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate

ethane;prop-2-enyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate (PubChem CID 142110693) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethane;prop-2-enyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate.

Molecular Properties

Compound Nameethane;prop-2-enyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate
PubChem CID142110693
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Nameethane;prop-2-enyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate
SMILESC=CCOC(=O)CNC(=O)C(O)C(N)CCC.CC
InChIInChI=1S/C11H20N2O4.C2H6/c1-3-5-8(12)10(15)11(16)13-7-9(14)17-6-4-2;1-2/h4,8,10,15H,2-3,5-7,12H2,1H3,(H,13,16);1-2H3
InChIKeyMBONKTCBSFWHOC-UHFFFAOYSA-N
XLogP0.35
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-2-((R)-3-Amino-2-hydroxy-heptanoylamino)-propionic acid ethyl ester
CID 15516888
Ethyl 2-[(3-amino-2-hydroxyheptanoyl)amino]propanoate
CID 9795165
Prop-2-enyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate
CID 20748890
Prop-2-enyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate
CID 20748893
Tert-butyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate
CID 20810602
2-[[2-Hydroxy-3-(methylamino)hexanoyl]amino]acetic acid
CID 21016227
Methyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate
CID 23521146
ethyl 2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetate
CID 58605238
2-[[(3S)-2-hydroxy-3-(methylamino)hexanoyl]amino]acetic acid
CID 58605244
[3-[[2-Hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]piperazin-1-yl]-methylborinic acid
CID 58785997
prop-2-enyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate
CID 58938840
Prop-2-enyl 2-[[2-hydroxy-3-(methylamino)hexanoyl]amino]acetate
CID 59897583

Frequently Asked Questions

What is the IUPAC name of ethane;prop-2-enyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate?
The IUPAC name of ethane;prop-2-enyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate (CID 142110693) is ethane;prop-2-enyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate.
What is the SMILES notation for ethane;prop-2-enyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate?
The canonical SMILES for ethane;prop-2-enyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate is C=CCOC(=O)CNC(=O)C(O)C(N)CCC.CC.
What is the InChIKey of ethane;prop-2-enyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate?
The InChIKey is MBONKTCBSFWHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4.C2H6/c1-3-5-8(12)10(15)11(16)13-7-9(14)17-6-4-2;1-2/h4,8,10,15H,2-3,5-7,12H2,1H3,(H,13,16);1-2H3.
What are the key properties of ethane;prop-2-enyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate?
ethane;prop-2-enyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate has a molecular weight of 274.36 g/mol, XLogP of 0.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;prop-2-enyl 2-[(3-amino-2-hydroxyhexanoyl)amino]acetate is sourced from PubChem (CID 142110693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).