4-oxo-4-(pent-4-ynylcarbamoylamino)butanoic acid

C10H14N2O4 — CID 106222414

IUPAC4-oxo-4-(pent-4-ynylcarbamoylamino)butanoic acid
SMILESC#CCCCNC(=O)NC(=O)CCC(=O)O
InChIInChI=1S/C10H14N2O4/c1-2-3-4-7-11-10(16)12-8(13)5-6-9(14)15/h1H,3-7H2,(H,14,15)(H2,11,12,13,16)
InChIKeyDJPUUTYPSVQUAO-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.09
Rot. Bonds6

About 4-oxo-4-(pent-4-ynylcarbamoylamino)butanoic acid

4-oxo-4-(pent-4-ynylcarbamoylamino)butanoic acid (PubChem CID 106222414) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 4-oxo-4-(pent-4-ynylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(pent-4-ynylcarbamoylamino)butanoic acid
PubChem CID106222414
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name4-oxo-4-(pent-4-ynylcarbamoylamino)butanoic acid
SMILESC#CCCCNC(=O)NC(=O)CCC(=O)O
InChIInChI=1S/C10H14N2O4/c1-2-3-4-7-11-10(16)12-8(13)5-6-9(14)15/h1H,3-7H2,(H,14,15)(H2,11,12,13,16)
InChIKeyDJPUUTYPSVQUAO-UHFFFAOYSA-N
XLogP0.09
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-oxo-5-(pent-4-ynylcarbamoylamino)pentanoic acid
CID 106222413
5-(hex-5-ynylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 106213953
4-(3-methoxypropylcarbamoylamino)-4-oxobutanoic acid
CID 43153371
4-methyl-4-(pent-4-ynylcarbamoylamino)pentanoic acid
CID 106222819
(2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid
CID 106222858
1-butyl-3-pent-4-ynylurea
CID 103708294
4-(prop-2-ynylcarbamoylamino)butanoic acid
CID 61192126
4-oxo-4-(2-sulfamoylethylcarbamoylamino)butanoic acid
CID 43552577
1-tert-butyl-3-pent-4-ynylurea
CID 103753240
2-hydroxy-3-(pent-4-ynylcarbamoylamino)propanoic acid
CID 106222830
1-hex-5-ynyl-3-methylurea
CID 103757181
4-oxo-4-(2-propan-2-yloxyethylcarbamoylamino)butanoic acid
CID 104762323

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(pent-4-ynylcarbamoylamino)butanoic acid?
The IUPAC name of 4-oxo-4-(pent-4-ynylcarbamoylamino)butanoic acid (CID 106222414) is 4-oxo-4-(pent-4-ynylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-oxo-4-(pent-4-ynylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-oxo-4-(pent-4-ynylcarbamoylamino)butanoic acid is C#CCCCNC(=O)NC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-(pent-4-ynylcarbamoylamino)butanoic acid?
The InChIKey is DJPUUTYPSVQUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-2-3-4-7-11-10(16)12-8(13)5-6-9(14)15/h1H,3-7H2,(H,14,15)(H2,11,12,13,16).
What are the key properties of 4-oxo-4-(pent-4-ynylcarbamoylamino)butanoic acid?
4-oxo-4-(pent-4-ynylcarbamoylamino)butanoic acid has a molecular weight of 226.23 g/mol, XLogP of 0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(pent-4-ynylcarbamoylamino)butanoic acid is sourced from PubChem (CID 106222414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).