ethyl 2-[(3-amino-3-oxopropyl)amino]butanoate

C9H18N2O3 — CID 64668159

IUPACethyl 2-[(3-amino-3-oxopropyl)amino]butanoate
SMILESCCOC(=O)C(CC)NCCC(N)=O
InChIInChI=1S/C9H18N2O3/c1-3-7(9(13)14-4-2)11-6-5-8(10)12/h7,11H,3-6H2,1-2H3,(H2,10,12)
InChIKeyKTTCPGWZCBEEOW-UHFFFAOYSA-N
MW202.25 g/mol
LogP-0.21
Rot. Bonds7

About ethyl 2-[(3-amino-3-oxopropyl)amino]butanoate

ethyl 2-[(3-amino-3-oxopropyl)amino]butanoate (PubChem CID 64668159) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is ethyl 2-[(3-amino-3-oxopropyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 2-[(3-amino-3-oxopropyl)amino]butanoate
PubChem CID64668159
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Nameethyl 2-[(3-amino-3-oxopropyl)amino]butanoate
SMILESCCOC(=O)C(CC)NCCC(N)=O
InChIInChI=1S/C9H18N2O3/c1-3-7(9(13)14-4-2)11-6-5-8(10)12/h7,11H,3-6H2,1-2H3,(H2,10,12)
InChIKeyKTTCPGWZCBEEOW-UHFFFAOYSA-N
XLogP-0.21
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 64670192
ethyl 2-(2-ethoxyethylamino)butanoate
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CID 21021838
ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]butanoate
CID 79394631
methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate
CID 103868400
ethyl 2-(phosphanylamino)butanoate
CID 89105110
3-(1-hydroxybutan-2-ylamino)propanamide
CID 43389836
ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;technetium-99
CID 23650814

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-amino-3-oxopropyl)amino]butanoate?
The IUPAC name of ethyl 2-[(3-amino-3-oxopropyl)amino]butanoate (CID 64668159) is ethyl 2-[(3-amino-3-oxopropyl)amino]butanoate.
What is the SMILES notation for ethyl 2-[(3-amino-3-oxopropyl)amino]butanoate?
The canonical SMILES for ethyl 2-[(3-amino-3-oxopropyl)amino]butanoate is CCOC(=O)C(CC)NCCC(N)=O.
What is the InChIKey of ethyl 2-[(3-amino-3-oxopropyl)amino]butanoate?
The InChIKey is KTTCPGWZCBEEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-3-7(9(13)14-4-2)11-6-5-8(10)12/h7,11H,3-6H2,1-2H3,(H2,10,12).
What are the key properties of ethyl 2-[(3-amino-3-oxopropyl)amino]butanoate?
ethyl 2-[(3-amino-3-oxopropyl)amino]butanoate has a molecular weight of 202.25 g/mol, XLogP of -0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-amino-3-oxopropyl)amino]butanoate is sourced from PubChem (CID 64668159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).