3-[ethyl(prop-2-ynoyl)amino]butanoic acid

C9H13NO3 — CID 62821571

IUPAC3-[ethyl(prop-2-ynoyl)amino]butanoic acid
SMILESC#CC(=O)N(CC)C(C)CC(=O)O
InChIInChI=1S/C9H13NO3/c1-4-8(11)10(5-2)7(3)6-9(12)13/h1,7H,5-6H2,2-3H3,(H,12,13)
InChIKeyJHSVZCNRQLEHPG-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.33
Rot. Bonds4

About 3-[ethyl(prop-2-ynoyl)amino]butanoic acid

3-[ethyl(prop-2-ynoyl)amino]butanoic acid (PubChem CID 62821571) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-[ethyl(prop-2-ynoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl(prop-2-ynoyl)amino]butanoic acid
PubChem CID62821571
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-[ethyl(prop-2-ynoyl)amino]butanoic acid
SMILESC#CC(=O)N(CC)C(C)CC(=O)O
InChIInChI=1S/C9H13NO3/c1-4-8(11)10(5-2)7(3)6-9(12)13/h1,7H,5-6H2,2-3H3,(H,12,13)
InChIKeyJHSVZCNRQLEHPG-UHFFFAOYSA-N
XLogP0.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-aminopropanoyl(ethyl)amino]butanoic acid
CID 62825878
3-[ethyl(2-propylpentanoyl)amino]butanoic acid
CID 82984536
3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]butanoic acid
CID 55123096
3-[ethyl-[2-hydroxyethyl(methyl)carbamoyl]amino]butanoic acid
CID 62826800
3-[4-aminobutanoyl(ethyl)amino]butanoic acid
CID 62826769
3-[ethyl(hexa-2,4-dienoyl)amino]butanoic acid
CID 76950051
3-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl-ethylamino]butanoic acid
CID 62825560
3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]butanoic acid
CID 112602117
3-[ethyl(propan-2-yl)amino]butanoic acid
CID 43537443
3-[ethyl-[2-(thian-4-yl)acetyl]amino]butanoic acid
CID 83146199
3-[(1-acetylpiperidine-4-carbonyl)-ethylamino]butanoic acid
CID 62821049
3-[ethyl-[(3-ethynylphenyl)carbamoyl]amino]butanoic acid
CID 62827496

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(prop-2-ynoyl)amino]butanoic acid?
The IUPAC name of 3-[ethyl(prop-2-ynoyl)amino]butanoic acid (CID 62821571) is 3-[ethyl(prop-2-ynoyl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl(prop-2-ynoyl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl(prop-2-ynoyl)amino]butanoic acid is C#CC(=O)N(CC)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl(prop-2-ynoyl)amino]butanoic acid?
The InChIKey is JHSVZCNRQLEHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-4-8(11)10(5-2)7(3)6-9(12)13/h1,7H,5-6H2,2-3H3,(H,12,13).
What are the key properties of 3-[ethyl(prop-2-ynoyl)amino]butanoic acid?
3-[ethyl(prop-2-ynoyl)amino]butanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(prop-2-ynoyl)amino]butanoic acid is sourced from PubChem (CID 62821571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).