2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid

C11H22N2O3S — CID 63957961

IUPAC2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)NCC(C)CSC)C(=O)O
InChIInChI=1S/C11H22N2O3S/c1-4-5-9(10(14)15)13-11(16)12-6-8(2)7-17-3/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16)
InChIKeySECPKXANTWAOOV-UHFFFAOYSA-N
MW262.37 g/mol
LogP1.54
Rot. Bonds8

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

2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid (PubChem CID 63957961) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid
PubChem CID63957961
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)NCC(C)CSC)C(=O)O
InChIInChI=1S/C11H22N2O3S/c1-4-5-9(10(14)15)13-11(16)12-6-8(2)7-17-3/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16)
InChIKeySECPKXANTWAOOV-UHFFFAOYSA-N
XLogP1.54
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 16790600
2-(2-ethylbutylcarbamoylamino)pentanoic acid
CID 82927206
2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
CID 63957312
(2S)-3-methyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid
CID 63960300
(2S)-2-(2-methylbutylcarbamoylamino)hexanoic acid
CID 107146017
4-methyl-2-(2-methylpentylcarbamoylamino)pentanoic acid
CID 55055578
(2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
CID 107567041
1-(2-methyl-3-methylsulfanylpropyl)-3-propylurea
CID 115624328
(2S)-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]pentanoic acid
CID 107567623
(2R)-2-(2-ethylhexylcarbamoylamino)pentanoic acid
CID 107817439
(2S)-2-hydroxy-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
CID 107840060
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
CID 104895216

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid?
The IUPAC name of 2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid (CID 63957961) is 2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid?
The canonical SMILES for 2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid is CCCC(NC(=O)NCC(C)CSC)C(=O)O.
What is the InChIKey of 2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid?
The InChIKey is SECPKXANTWAOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-4-5-9(10(14)15)13-11(16)12-6-8(2)7-17-3/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid?
2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid has a molecular weight of 262.37 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 63957961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).