dimethyl 2-(butylamino)butanedioate

C10H19NO4 — CID 19380122

IUPACdimethyl 2-(butylamino)butanedioate
SMILESCCCCNC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C10H19NO4/c1-4-5-6-11-8(10(13)15-3)7-9(12)14-2/h8,11H,4-7H2,1-3H3
InChIKeyNOIMZDORIGBWET-UHFFFAOYSA-N
MW217.26 g/mol
LogP0.48
Rot. Bonds7

About dimethyl 2-(butylamino)butanedioate

dimethyl 2-(butylamino)butanedioate (PubChem CID 19380122) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is dimethyl 2-(butylamino)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(butylamino)butanedioate
PubChem CID19380122
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Namedimethyl 2-(butylamino)butanedioate
SMILESCCCCNC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C10H19NO4/c1-4-5-6-11-8(10(13)15-3)7-9(12)14-2/h8,11H,4-7H2,1-3H3
InChIKeyNOIMZDORIGBWET-UHFFFAOYSA-N
XLogP0.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(butylamino)-4-methoxy-4-oxobutanoic acid
CID 87886758
3-(butylamino)-4-methoxy-4-oxobutanoic acid
CID 174535168
dimethyl 2-(3-trimethoxysilylpropylamino)butanedioate
CID 19598212
2-(hexylamino)-4-methoxy-4-oxobutanoic acid
CID 71332238
dimethyl (2S)-2-(tridecanoylamino)butanedioate
CID 54435456
4-(butylamino)-5-methoxy-5-oxopentanoic acid
CID 174549322
methyl 3-(dodecylamino)butanoate
CID 110188383
methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate
CID 103868400
ethyl 4-oxo-3-(pentylamino)pentanoate
CID 82322145
methyl 2-(propylamino)octanoate
CID 60795997
methyl 2-(pentylamino)pent-4-enoate
CID 135182519
2-amino-3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]propanoic acid
CID 129078601

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(butylamino)butanedioate?
The IUPAC name of dimethyl 2-(butylamino)butanedioate (CID 19380122) is dimethyl 2-(butylamino)butanedioate.
What is the SMILES notation for dimethyl 2-(butylamino)butanedioate?
The canonical SMILES for dimethyl 2-(butylamino)butanedioate is CCCCNC(CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(butylamino)butanedioate?
The InChIKey is NOIMZDORIGBWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4/c1-4-5-6-11-8(10(13)15-3)7-9(12)14-2/h8,11H,4-7H2,1-3H3.
What are the key properties of dimethyl 2-(butylamino)butanedioate?
dimethyl 2-(butylamino)butanedioate has a molecular weight of 217.26 g/mol, XLogP of 0.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(butylamino)butanedioate is sourced from PubChem (CID 19380122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).