2-[[[methyl(3-methylsulfanylpropyl)carbamoyl]amino]methyl]pentanoic acid

C12H24N2O3S — CID 114237789

IUPAC2-[[[methyl(3-methylsulfanylpropyl)carbamoyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)N(C)CCCSC)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-4-6-10(11(15)16)9-13-12(17)14(2)7-5-8-18-3/h10H,4-9H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyWVZAIHXLFBGBJB-UHFFFAOYSA-N
MW276.40 g/mol
LogP1.88
Rot. Bonds9

About 2-[[[methyl(3-methylsulfanylpropyl)carbamoyl]amino]methyl]pentanoic acid

2-[[[methyl(3-methylsulfanylpropyl)carbamoyl]amino]methyl]pentanoic acid (PubChem CID 114237789) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-[[[methyl(3-methylsulfanylpropyl)carbamoyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[[methyl(3-methylsulfanylpropyl)carbamoyl]amino]methyl]pentanoic acid
PubChem CID114237789
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name2-[[[methyl(3-methylsulfanylpropyl)carbamoyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)N(C)CCCSC)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-4-6-10(11(15)16)9-13-12(17)14(2)7-5-8-18-3/h10H,4-9H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyWVZAIHXLFBGBJB-UHFFFAOYSA-N
XLogP1.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[[butyl(methyl)carbamoyl]amino]methyl]butanoic acid
CID 65219387
2-[[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]methyl]pentanoic acid
CID 65226283
3-[[butyl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 66166113
2-[[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid
CID 114950946
2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]butanoic acid
CID 65223613
2-[[[furan-2-ylmethyl(methyl)carbamoyl]amino]methyl]pentanoic acid
CID 65223609
2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid
CID 112662783
2-hydroxy-3-[[methyl(propyl)carbamoyl]amino]propanoic acid
CID 66167993
2-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]butanoic acid
CID 65223458
2-[[[2,2-dimethylpropyl(methyl)carbamoyl]amino]methyl]butanoic acid
CID 65222515
2-[(2-methylpropanoylamino)methyl]pentanoic acid
CID 65218926
2-[(methylcarbamoylamino)methyl]pentanoic acid
CID 65217625

Frequently Asked Questions

What is the IUPAC name of 2-[[[methyl(3-methylsulfanylpropyl)carbamoyl]amino]methyl]pentanoic acid?
The IUPAC name of 2-[[[methyl(3-methylsulfanylpropyl)carbamoyl]amino]methyl]pentanoic acid (CID 114237789) is 2-[[[methyl(3-methylsulfanylpropyl)carbamoyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[[methyl(3-methylsulfanylpropyl)carbamoyl]amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[[methyl(3-methylsulfanylpropyl)carbamoyl]amino]methyl]pentanoic acid is CCCC(CNC(=O)N(C)CCCSC)C(=O)O.
What is the InChIKey of 2-[[[methyl(3-methylsulfanylpropyl)carbamoyl]amino]methyl]pentanoic acid?
The InChIKey is WVZAIHXLFBGBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-4-6-10(11(15)16)9-13-12(17)14(2)7-5-8-18-3/h10H,4-9H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 2-[[[methyl(3-methylsulfanylpropyl)carbamoyl]amino]methyl]pentanoic acid?
2-[[[methyl(3-methylsulfanylpropyl)carbamoyl]amino]methyl]pentanoic acid has a molecular weight of 276.40 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[methyl(3-methylsulfanylpropyl)carbamoyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 114237789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).