3-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid

C13H26N2O3 — CID 61478809

IUPAC3-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid
SMILESCCCCCCC(C)NC(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H26N2O3/c1-4-5-6-7-8-11(2)14-13(18)15(3)10-9-12(16)17/h11H,4-10H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyHUBSPRITALHHAP-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.46
Rot. Bonds9

About 3-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid

3-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid (PubChem CID 61478809) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid
PubChem CID61478809
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name3-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid
SMILESCCCCCCC(C)NC(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H26N2O3/c1-4-5-6-7-8-11(2)14-13(18)15(3)10-9-12(16)17/h11H,4-10H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyHUBSPRITALHHAP-UHFFFAOYSA-N
XLogP2.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl(pentan-2-ylcarbamoyl)amino]propanoic acid
CID 61181867
5-[[methyl(3-methylbutyl)carbamoyl]amino]hexanoic acid
CID 82848330
5-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]hexanoic acid
CID 112662505
3-[methyl(octylcarbamoyl)amino]propanoic acid
CID 115569264
5-(heptan-2-ylcarbamoylamino)hexanoic acid
CID 82848165
5-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]hexanoic acid
CID 82848023
4-[[2-(heptan-2-ylamino)-2-oxoethyl]-methylamino]butanoic acid
CID 55006561
3-[1-methoxypropan-2-ylcarbamoyl(methyl)amino]propanoic acid
CID 61181719
2-methyl-2-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid
CID 62821500
1,1-diethyl-3-heptan-2-ylurea
CID 78889279
sodium 3-[methyl(tetradecanoyl)amino]propanoic acid
CID 22614079
CID 88685642
CID 88685642

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid?
The IUPAC name of 3-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid (CID 61478809) is 3-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid is CCCCCCC(C)NC(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid?
The InChIKey is HUBSPRITALHHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-4-5-6-7-8-11(2)14-13(18)15(3)10-9-12(16)17/h11H,4-10H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 3-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid?
3-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid has a molecular weight of 258.36 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid is sourced from PubChem (CID 61478809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).