dimethyl 2-(propan-2-ylamino)butanedioate

C9H17NO4 — CID 22937726

IUPACdimethyl 2-(propan-2-ylamino)butanedioate
SMILESCOC(=O)CC(NC(C)C)C(=O)OC
InChIInChI=1S/C9H17NO4/c1-6(2)10-7(9(12)14-4)5-8(11)13-3/h6-7,10H,5H2,1-4H3
InChIKeyNOGBMCDMHIDSJY-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.09
Rot. Bonds5

About dimethyl 2-(propan-2-ylamino)butanedioate

dimethyl 2-(propan-2-ylamino)butanedioate (PubChem CID 22937726) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is dimethyl 2-(propan-2-ylamino)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(propan-2-ylamino)butanedioate
PubChem CID22937726
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Namedimethyl 2-(propan-2-ylamino)butanedioate
SMILESCOC(=O)CC(NC(C)C)C(=O)OC
InChIInChI=1S/C9H17NO4/c1-6(2)10-7(9(12)14-4)5-8(11)13-3/h6-7,10H,5H2,1-4H3
InChIKeyNOGBMCDMHIDSJY-UHFFFAOYSA-N
XLogP0.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Diethyl acetyl aspartate
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2,3-Dicarbethoxyaziridine
CID 559200
Aspartic acid, N-ethyl-, DL-
CID 21715
L-Aspartic acid, N-acetyl-, dimethyl ester
CID 13818106
2,3-diethyl (2R,3R)-aziridine-2,3-dicarboxylate
CID 11819790
Aspartic acid, N-(trifluoroacetyl)-, dimethyl ester, L-
CID 14535230
Aspartic acid, N-ethyl-, 4-methyl ester, DL-
CID 3032846
Succinic acid, (2-mercaptoethylamino)-, diethyl ester, hydrochloride
CID 3056961
N-(3-Methoxy-3-oxopropyl)-2-methylalanine methyl ester
CID 13601736
diethyl N-[3-(trimethoxysilyl)propyl]aspartate
CID 15390519

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(propan-2-ylamino)butanedioate?
The IUPAC name of dimethyl 2-(propan-2-ylamino)butanedioate (CID 22937726) is dimethyl 2-(propan-2-ylamino)butanedioate.
What is the SMILES notation for dimethyl 2-(propan-2-ylamino)butanedioate?
The canonical SMILES for dimethyl 2-(propan-2-ylamino)butanedioate is COC(=O)CC(NC(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-(propan-2-ylamino)butanedioate?
The InChIKey is NOGBMCDMHIDSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-6(2)10-7(9(12)14-4)5-8(11)13-3/h6-7,10H,5H2,1-4H3.
What are the key properties of dimethyl 2-(propan-2-ylamino)butanedioate?
dimethyl 2-(propan-2-ylamino)butanedioate has a molecular weight of 203.24 g/mol, XLogP of 0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(propan-2-ylamino)butanedioate is sourced from PubChem (CID 22937726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).