2-[4-(3-methylsulfanylpropylcarbamoyl)-1,4-diazepan-1-yl]acetic acid

C12H23N3O3S — CID 63959422

IUPAC2-[4-(3-methylsulfanylpropylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
SMILESCSCCCNC(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C12H23N3O3S/c1-19-9-2-4-13-12(18)15-6-3-5-14(7-8-15)10-11(16)17/h2-10H2,1H3,(H,13,18)(H,16,17)
InChIKeyNCSFQGPOPRVGHP-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.54
Rot. Bonds6

About 2-[4-(3-methylsulfanylpropylcarbamoyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(3-methylsulfanylpropylcarbamoyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 63959422) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[4-(3-methylsulfanylpropylcarbamoyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-methylsulfanylpropylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID63959422
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name2-[4-(3-methylsulfanylpropylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
SMILESCSCCCNC(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C12H23N3O3S/c1-19-9-2-4-13-12(18)15-6-3-5-14(7-8-15)10-11(16)17/h2-10H2,1H3,(H,13,18)(H,16,17)
InChIKeyNCSFQGPOPRVGHP-UHFFFAOYSA-N
XLogP0.54
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824119
2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62823777
2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62824161
2-[4-(2-acetamidoethylcarbamoyl)piperazin-1-yl]acetic acid
CID 61201886
2-[4-[(4-methylpiperazin-1-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 83018037
1-(3-methylsulfanylpropylcarbamoyl)piperidine-4-carboxylic acid
CID 63959215
2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823273
2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]acetic acid
CID 63958153
4-methyl-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide
CID 115640943
2-[4-[(4-ethoxy-4-oxobutyl)carbamoyl]piperazin-1-yl]acetic acid
CID 64575856
2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62823976
2-[4-(2-prop-2-enylsulfanylethylcarbamoyl)piperazin-1-yl]acetic acid
CID 106430579

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylsulfanylpropylcarbamoyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-methylsulfanylpropylcarbamoyl)-1,4-diazepan-1-yl]acetic acid (CID 63959422) is 2-[4-(3-methylsulfanylpropylcarbamoyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-methylsulfanylpropylcarbamoyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-methylsulfanylpropylcarbamoyl)-1,4-diazepan-1-yl]acetic acid is CSCCCNC(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(3-methylsulfanylpropylcarbamoyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is NCSFQGPOPRVGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-19-9-2-4-13-12(18)15-6-3-5-14(7-8-15)10-11(16)17/h2-10H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 2-[4-(3-methylsulfanylpropylcarbamoyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(3-methylsulfanylpropylcarbamoyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 289.40 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylsulfanylpropylcarbamoyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 63959422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).