sodium N-(carboxymethyl)-N-prop-2-enylcarbamate

C6H8NNaO4 — CID 90169836

IUPACsodium N-(carboxymethyl)-N-prop-2-enylcarbamate
SMILESC=CCN(CC(=O)O)C(=O)[O-].[Na+]
InChIInChI=1S/C6H9NO4.Na/c1-2-3-7(6(10)11)4-5(8)9;/h2H,1,3-4H2,(H,8,9)(H,10,11);/q;+1/p-1
InChIKeyCCKWMSAABZOCKH-UHFFFAOYSA-M
MW181.12 g/mol
LogP-4.09
Rot. Bonds4

About sodium N-(carboxymethyl)-N-prop-2-enylcarbamate

sodium N-(carboxymethyl)-N-prop-2-enylcarbamate (PubChem CID 90169836) has the molecular formula C6H8NNaO4 and a molecular weight of 181.12 g/mol. Its IUPAC name is sodium N-(carboxymethyl)-N-prop-2-enylcarbamate.

Molecular Properties

Compound Namesodium N-(carboxymethyl)-N-prop-2-enylcarbamate
PubChem CID90169836
Molecular FormulaC6H8NNaO4
Molecular Weight181.12 g/mol
Exact Mass181.04
IUPAC Namesodium N-(carboxymethyl)-N-prop-2-enylcarbamate
SMILESC=CCN(CC(=O)O)C(=O)[O-].[Na+]
InChIInChI=1S/C6H9NO4.Na/c1-2-3-7(6(10)11)4-5(8)9;/h2H,1,3-4H2,(H,8,9)(H,10,11);/q;+1/p-1
InChIKeyCCKWMSAABZOCKH-UHFFFAOYSA-M
XLogP-4.09
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.12
LogP ≤ 5-4.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[prop-2-enoyl(prop-2-enyl)amino]acetic acid
CID 79256407
2-[bis(2-amino-2-oxoethyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79285413
2-[butanoyl(prop-2-enyl)amino]acetic acid
CID 79257484
2-[2-ethylbutanoyl(prop-2-enyl)amino]acetic acid
CID 79265150
2-[benzoyl(prop-2-enyl)amino]acetic acid
CID 67991979
4-[bis(prop-2-enyl)amino]-3,4-dioxobutanoic acid
CID 20633701
2-[(2-amino-2-oxoethyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79275995
2-[(3-amino-3-methylbutanoyl)-prop-2-enylamino]acetic acid
CID 79261884
sodium (E)-4-[bis(prop-2-enyl)amino]-4-oxobut-2-enoate
CID 23710269
2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl-prop-2-enylamino]acetic acid
CID 79276797
2-[dodecanoyl(prop-2-enyl)amino]acetic acid
CID 79264275
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-prop-2-enylamino]acetic acid
CID 103930166

Frequently Asked Questions

What is the IUPAC name of sodium N-(carboxymethyl)-N-prop-2-enylcarbamate?
The IUPAC name of sodium N-(carboxymethyl)-N-prop-2-enylcarbamate (CID 90169836) is sodium N-(carboxymethyl)-N-prop-2-enylcarbamate.
What is the SMILES notation for sodium N-(carboxymethyl)-N-prop-2-enylcarbamate?
The canonical SMILES for sodium N-(carboxymethyl)-N-prop-2-enylcarbamate is C=CCN(CC(=O)O)C(=O)[O-].[Na+].
What is the InChIKey of sodium N-(carboxymethyl)-N-prop-2-enylcarbamate?
The InChIKey is CCKWMSAABZOCKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9NO4.Na/c1-2-3-7(6(10)11)4-5(8)9;/h2H,1,3-4H2,(H,8,9)(H,10,11);/q;+1/p-1.
What are the key properties of sodium N-(carboxymethyl)-N-prop-2-enylcarbamate?
sodium N-(carboxymethyl)-N-prop-2-enylcarbamate has a molecular weight of 181.12 g/mol, XLogP of -4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(carboxymethyl)-N-prop-2-enylcarbamate is sourced from PubChem (CID 90169836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).