3-[tert-butyl(pent-4-yn-2-ylcarbamoyl)amino]propanoic acid

C13H22N2O3 — CID 113478023

IUPAC3-[tert-butyl(pent-4-yn-2-ylcarbamoyl)amino]propanoic acid
SMILESC#CCC(C)NC(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C13H22N2O3/c1-6-7-10(2)14-12(18)15(13(3,4)5)9-8-11(16)17/h1,10H,7-9H2,2-5H3,(H,14,18)(H,16,17)
InChIKeyMNTIYDWFVBYBGK-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.68
Rot. Bonds5

About 3-[tert-butyl(pent-4-yn-2-ylcarbamoyl)amino]propanoic acid

3-[tert-butyl(pent-4-yn-2-ylcarbamoyl)amino]propanoic acid (PubChem CID 113478023) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-[tert-butyl(pent-4-yn-2-ylcarbamoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(pent-4-yn-2-ylcarbamoyl)amino]propanoic acid
PubChem CID113478023
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name3-[tert-butyl(pent-4-yn-2-ylcarbamoyl)amino]propanoic acid
SMILESC#CCC(C)NC(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C13H22N2O3/c1-6-7-10(2)14-12(18)15(13(3,4)5)9-8-11(16)17/h1,10H,7-9H2,2-5H3,(H,14,18)(H,16,17)
InChIKeyMNTIYDWFVBYBGK-UHFFFAOYSA-N
XLogP1.68
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[tert-butyl(prop-2-enyl)carbamoyl]amino]hexanoic acid
CID 82848938
2-[tert-butyl(but-3-yn-2-ylcarbamoyl)amino]acetic acid
CID 114418439
2-[tert-butyl(4-methylpentan-2-ylcarbamoyl)amino]acetic acid
CID 79256590
3-[tert-butyl(3,4,4-trimethylpentanoyl)amino]propanoic acid
CID 63832684
N-pent-4-yn-2-ylpropanamide
CID 115661827
5-[[ethyl(prop-2-ynyl)carbamoyl]amino]hexanoic acid
CID 82848607
3-[tert-butyl(pyrrolidine-1-carbonyl)amino]propanoic acid
CID 61186565
2-(tert-butylamino)-N-pent-4-yn-2-ylacetamide
CID 115662005
3-[[(2S)-2-amino-3-methylbutanoyl]-tert-butylamino]propanoic acid
CID 61161092
3-[tert-butyl-[2-(dimethylamino)ethylcarbamoyl]amino]propanoic acid
CID 61189216
3-[(2-acetamido-3-methylbutanoyl)-tert-butylamino]propanoic acid
CID 60825146
2-amino-2-cyclopropyl-N-pent-4-yn-2-ylpropanamide
CID 115976498

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(pent-4-yn-2-ylcarbamoyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(pent-4-yn-2-ylcarbamoyl)amino]propanoic acid (CID 113478023) is 3-[tert-butyl(pent-4-yn-2-ylcarbamoyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(pent-4-yn-2-ylcarbamoyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(pent-4-yn-2-ylcarbamoyl)amino]propanoic acid is C#CCC(C)NC(=O)N(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl(pent-4-yn-2-ylcarbamoyl)amino]propanoic acid?
The InChIKey is MNTIYDWFVBYBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-6-7-10(2)14-12(18)15(13(3,4)5)9-8-11(16)17/h1,10H,7-9H2,2-5H3,(H,14,18)(H,16,17).
What are the key properties of 3-[tert-butyl(pent-4-yn-2-ylcarbamoyl)amino]propanoic acid?
3-[tert-butyl(pent-4-yn-2-ylcarbamoyl)amino]propanoic acid has a molecular weight of 254.33 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(pent-4-yn-2-ylcarbamoyl)amino]propanoic acid is sourced from PubChem (CID 113478023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).