4-methyl-5-[[methyl(prop-2-ynyl)carbamoyl]amino]pentanoic acid

C11H18N2O3 — CID 82014438

IUPAC4-methyl-5-[[methyl(prop-2-ynyl)carbamoyl]amino]pentanoic acid
SMILESC#CCN(C)C(=O)NCC(C)CCC(=O)O
InChIInChI=1S/C11H18N2O3/c1-4-7-13(3)11(16)12-8-9(2)5-6-10(14)15/h1,9H,5-8H2,2-3H3,(H,12,16)(H,14,15)
InChIKeyIAYOIHLLWUXJNT-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.76
Rot. Bonds6

About 4-methyl-5-[[methyl(prop-2-ynyl)carbamoyl]amino]pentanoic acid

4-methyl-5-[[methyl(prop-2-ynyl)carbamoyl]amino]pentanoic acid (PubChem CID 82014438) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-methyl-5-[[methyl(prop-2-ynyl)carbamoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-5-[[methyl(prop-2-ynyl)carbamoyl]amino]pentanoic acid
PubChem CID82014438
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name4-methyl-5-[[methyl(prop-2-ynyl)carbamoyl]amino]pentanoic acid
SMILESC#CCN(C)C(=O)NCC(C)CCC(=O)O
InChIInChI=1S/C11H18N2O3/c1-4-7-13(3)11(16)12-8-9(2)5-6-10(14)15/h1,9H,5-8H2,2-3H3,(H,12,16)(H,14,15)
InChIKeyIAYOIHLLWUXJNT-UHFFFAOYSA-N
XLogP0.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.76
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-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 82687737
4-methyl-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid
CID 82688124
5-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 82013804
5-[[5-hydroxypentyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 107201655
5-[[benzyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 82687731
5-(diethylcarbamoylamino)-4-methylpentanoic acid
CID 82684112
2-methoxy-3-[[methyl(prop-2-ynyl)carbamoyl]amino]propanoic acid
CID 106110394
5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 82013488
5-[bis(2-amino-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid
CID 82013638
5-[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]-4-methylpentanoic acid
CID 82689316
5-(2-ethylbutanoylamino)-4-methylpentanoic acid
CID 82010608
4-methyl-5-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanoic acid
CID 82688959

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[methyl(prop-2-ynyl)carbamoyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-5-[[methyl(prop-2-ynyl)carbamoyl]amino]pentanoic acid (CID 82014438) is 4-methyl-5-[[methyl(prop-2-ynyl)carbamoyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-5-[[methyl(prop-2-ynyl)carbamoyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-5-[[methyl(prop-2-ynyl)carbamoyl]amino]pentanoic acid is C#CCN(C)C(=O)NCC(C)CCC(=O)O.
What is the InChIKey of 4-methyl-5-[[methyl(prop-2-ynyl)carbamoyl]amino]pentanoic acid?
The InChIKey is IAYOIHLLWUXJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-4-7-13(3)11(16)12-8-9(2)5-6-10(14)15/h1,9H,5-8H2,2-3H3,(H,12,16)(H,14,15).
What are the key properties of 4-methyl-5-[[methyl(prop-2-ynyl)carbamoyl]amino]pentanoic acid?
4-methyl-5-[[methyl(prop-2-ynyl)carbamoyl]amino]pentanoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[[methyl(prop-2-ynyl)carbamoyl]amino]pentanoic acid is sourced from PubChem (CID 82014438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).