2-[[2-[[(Z)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid

C12H17N5O5 — CID 99902227

IUPAC2-[[2-[[(Z)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid
SMILESCC/C(NCC(=O)NCC(=O)O)=C(\C#N)C(=O)NC(=O)NC
InChIInChI=1S/C12H17N5O5/c1-3-8(15-5-9(18)16-6-10(19)20)7(4-13)11(21)17-12(22)14-2/h15H,3,5-6H2,1-2H3,(H,16,18)(H,19,20)(H2,14,17,21,22)/b8-7-
InChIKeyUJSSOUWTRISXRQ-FPLPWBNLSA-N
MW311.30 g/mol
LogP-1.58
Rot. Bonds7

About 2-[[2-[[(Z)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid

2-[[2-[[(Z)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid (PubChem CID 99902227) has the molecular formula C12H17N5O5 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-[[2-[[(Z)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(Z)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid
PubChem CID99902227
Molecular FormulaC12H17N5O5
Molecular Weight311.30 g/mol
Exact Mass311.12
IUPAC Name2-[[2-[[(Z)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid
SMILESCC/C(NCC(=O)NCC(=O)O)=C(\C#N)C(=O)NC(=O)NC
InChIInChI=1S/C12H17N5O5/c1-3-8(15-5-9(18)16-6-10(19)20)7(4-13)11(21)17-12(22)14-2/h15H,3,5-6H2,1-2H3,(H,16,18)(H,19,20)(H2,14,17,21,22)/b8-7-
InChIKeyUJSSOUWTRISXRQ-FPLPWBNLSA-N
XLogP-1.58
TPSA160.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 5-1.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[2-[[(Z)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-(methylcarbamoylamino)-2-oxoethyl]amino]acetic acid
CID 43466011
2-[[2-(prop-2-ynylcarbamoylamino)acetyl]amino]acetic acid
CID 61192699
2-methylpropane;2-(propanoylamino)acetic acid
CID 144657860
2-[[2-(pentanoylamino)acetyl]amino]acetic acid
CID 43387772
2-[[2-(6-methylheptan-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 61471562
2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(methoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 87757746
2-[[2-(2,2-dimethylbutanoylamino)acetyl]amino]acetic acid
CID 62677817
2-[2-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]ethylamino]acetic acid
CID 89108194
2-[[2-[[2-cyanoethyl(methyl)carbamoyl]amino]acetyl]amino]acetic acid
CID 61184711
2-[(1-methoxy-2-methyl-1-oxopent-2-en-3-yl)amino]acetic acid
CID 173295752
2-[[2-(2-aminopropanoylamino)acetyl]amino]acetic acid;hydrate
CID 86146096
2-[[2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]acetyl]amino]acetic acid
CID 61197433

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(Z)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(Z)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid (CID 99902227) is 2-[[2-[[(Z)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(Z)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(Z)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid is CC/C(NCC(=O)NCC(=O)O)=C(\C#N)C(=O)NC(=O)NC.
What is the InChIKey of 2-[[2-[[(Z)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid?
The InChIKey is UJSSOUWTRISXRQ-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H17N5O5/c1-3-8(15-5-9(18)16-6-10(19)20)7(4-13)11(21)17-12(22)14-2/h15H,3,5-6H2,1-2H3,(H,16,18)(H,19,20)(H2,14,17,21,22)/b8-7-.
What are the key properties of 2-[[2-[[(Z)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid?
2-[[2-[[(Z)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid has a molecular weight of 311.30 g/mol, XLogP of -1.58, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(Z)-2-cyano-1-(methylcarbamoylamino)-1-oxopent-2-en-3-yl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 99902227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).