2-(propoxycarbonylamino)butanedioic acid

C8H13NO6 — CID 142164460

IUPAC2-(propoxycarbonylamino)butanedioic acid
SMILESCCCOC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C8H13NO6/c1-2-3-15-8(14)9-5(7(12)13)4-6(10)11/h5H,2-4H2,1H3,(H,9,14)(H,10,11)(H,12,13)
InChIKeyMSKNWWYDBNBXGN-UHFFFAOYSA-N
MW219.19 g/mol
LogP0.05
Rot. Bonds6

About 2-(propoxycarbonylamino)butanedioic acid

2-(propoxycarbonylamino)butanedioic acid (PubChem CID 142164460) has the molecular formula C8H13NO6 and a molecular weight of 219.19 g/mol. Its IUPAC name is 2-(propoxycarbonylamino)butanedioic acid.

Molecular Properties

Compound Name2-(propoxycarbonylamino)butanedioic acid
PubChem CID142164460
Molecular FormulaC8H13NO6
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Name2-(propoxycarbonylamino)butanedioic acid
SMILESCCCOC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C8H13NO6/c1-2-3-15-8(14)9-5(7(12)13)4-6(10)11/h5H,2-4H2,1H3,(H,9,14)(H,10,11)(H,12,13)
InChIKeyMSKNWWYDBNBXGN-UHFFFAOYSA-N
XLogP0.05
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-hydroxy-2-(propoxycarbonylamino)propanoic acid
CID 88909691
3-amino-2-(propoxycarbonylamino)propanoic acid
CID 54022488
acetyl fluoride;(2S)-2-(butoxycarbonylamino)butanedioic acid
CID 118383865
3-(methyldisulfanyl)-2-(propoxycarbonylamino)propanoic acid
CID 89040713
propyl N-(dihydroxymethyl)carbamate
CID 174469306
(2R)-2-(prop-2-ynoxycarbonylamino)butanedioic acid
CID 146286791
2-(butoxycarbonylamino)octanoic acid
CID 87548518
(2R)-2-(butoxycarbonylamino)-3-methylsulfanylpropanoic acid
CID 89488199
propyl 2-(propoxycarbonylamino)pent-4-enoate
CID 91722512
(2S)-2-(2-trimethylsilylethoxycarbonylamino)butanoic acid
CID 156620019
(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid
CID 54317613
2-(butanoylamino)butanedioic acid;zinc
CID 174973870

Frequently Asked Questions

What is the IUPAC name of 2-(propoxycarbonylamino)butanedioic acid?
The IUPAC name of 2-(propoxycarbonylamino)butanedioic acid (CID 142164460) is 2-(propoxycarbonylamino)butanedioic acid.
What is the SMILES notation for 2-(propoxycarbonylamino)butanedioic acid?
The canonical SMILES for 2-(propoxycarbonylamino)butanedioic acid is CCCOC(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(propoxycarbonylamino)butanedioic acid?
The InChIKey is MSKNWWYDBNBXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO6/c1-2-3-15-8(14)9-5(7(12)13)4-6(10)11/h5H,2-4H2,1H3,(H,9,14)(H,10,11)(H,12,13).
What are the key properties of 2-(propoxycarbonylamino)butanedioic acid?
2-(propoxycarbonylamino)butanedioic acid has a molecular weight of 219.19 g/mol, XLogP of 0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propoxycarbonylamino)butanedioic acid is sourced from PubChem (CID 142164460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).