4-[pent-4-ynylcarbamoyl(propan-2-yl)amino]butanoic acid

C13H22N2O3 — CID 106222810

IUPAC4-[pent-4-ynylcarbamoyl(propan-2-yl)amino]butanoic acid
SMILESC#CCCCNC(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C13H22N2O3/c1-4-5-6-9-14-13(18)15(11(2)3)10-7-8-12(16)17/h1,11H,5-10H2,2-3H3,(H,14,18)(H,16,17)
InChIKeyUIGXMNADPNKHDT-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.68
Rot. Bonds8

About 4-[pent-4-ynylcarbamoyl(propan-2-yl)amino]butanoic acid

4-[pent-4-ynylcarbamoyl(propan-2-yl)amino]butanoic acid (PubChem CID 106222810) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-[pent-4-ynylcarbamoyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[pent-4-ynylcarbamoyl(propan-2-yl)amino]butanoic acid
PubChem CID106222810
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name4-[pent-4-ynylcarbamoyl(propan-2-yl)amino]butanoic acid
SMILESC#CCCCNC(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C13H22N2O3/c1-4-5-6-9-14-13(18)15(11(2)3)10-7-8-12(16)17/h1,11H,5-10H2,2-3H3,(H,14,18)(H,16,17)
InChIKeyUIGXMNADPNKHDT-UHFFFAOYSA-N
XLogP1.68
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

4-[2-cyclopentylethylcarbamoyl(propan-2-yl)amino]butanoic acid
CID 61205751
4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl-propan-2-ylamino]butanoic acid
CID 79380827
4-[(1-methylcyclobutyl)methylcarbamoyl-propan-2-ylamino]butanoic acid
CID 114108798
6-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]hexanoic acid
CID 55000606
4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]amino]butanoic acid
CID 63241082
4-[propan-2-yl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]butanoic acid
CID 64530398
4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoyl-propan-2-ylamino]butanoic acid
CID 106404699
4-[pentan-2-ylcarbamoyl(propan-2-yl)amino]butanoic acid
CID 61181352
6-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-4,4-dimethylhexanoic acid
CID 65287610
4-[methyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]butanoic acid
CID 114139559
2-[propan-2-yl(prop-2-ynylcarbamoyl)amino]acetic acid
CID 61192933
4-[(2-methylphenyl)methylcarbamoyl-propan-2-ylamino]butanoic acid
CID 61204814

Frequently Asked Questions

What is the IUPAC name of 4-[pent-4-ynylcarbamoyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[pent-4-ynylcarbamoyl(propan-2-yl)amino]butanoic acid (CID 106222810) is 4-[pent-4-ynylcarbamoyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[pent-4-ynylcarbamoyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[pent-4-ynylcarbamoyl(propan-2-yl)amino]butanoic acid is C#CCCCNC(=O)N(CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[pent-4-ynylcarbamoyl(propan-2-yl)amino]butanoic acid?
The InChIKey is UIGXMNADPNKHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-4-5-6-9-14-13(18)15(11(2)3)10-7-8-12(16)17/h1,11H,5-10H2,2-3H3,(H,14,18)(H,16,17).
What are the key properties of 4-[pent-4-ynylcarbamoyl(propan-2-yl)amino]butanoic acid?
4-[pent-4-ynylcarbamoyl(propan-2-yl)amino]butanoic acid has a molecular weight of 254.33 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[pent-4-ynylcarbamoyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 106222810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).