trans-(1R,2R)-2-(4-methylsulfanylbutylcarbamoyl)cyclopropane-1-carboxylic acid

C10H17NO3S — CID 99716413

IUPACtrans-(1R,2R)-2-(4-methylsulfanylbutylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCSCCCCNC(=O)[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C10H17NO3S/c1-15-5-3-2-4-11-9(12)7-6-8(7)10(13)14/h7-8H,2-6H2,1H3,(H,11,12)(H,13,14)/t7-,8-/m1/s1
InChIKeyVWCVECFQKCSOKV-HTQZYQBOSA-N
MW231.32 g/mol
LogP0.97
Rot. Bonds7

About trans-(1R,2R)-2-(4-methylsulfanylbutylcarbamoyl)cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-(4-methylsulfanylbutylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 99716413) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is trans-(1R,2R)-2-(4-methylsulfanylbutylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(4-methylsulfanylbutylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID99716413
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Nametrans-(1R,2R)-2-(4-methylsulfanylbutylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCSCCCCNC(=O)[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C10H17NO3S/c1-15-5-3-2-4-11-9(12)7-6-8(7)10(13)14/h7-8H,2-6H2,1H3,(H,11,12)(H,13,14)/t7-,8-/m1/s1
InChIKeyVWCVECFQKCSOKV-HTQZYQBOSA-N
XLogP0.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.97
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-(3-methylsulfanylpropylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120974758
(1S,6R)-6-(4-methylsulfanylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962733
2-[(4-amino-4-oxobutyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60864450
2-(4-hydroxypentylcarbamoyl)cyclopropane-1-carboxylic acid
CID 106120324
2-(pent-4-enylcarbamoyl)cyclopropane-1-carboxylic acid
CID 165351929
2-(ethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 45084458
cis-(1R,3S)-3-(6-methylsulfanylhexylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106320461
N-(4-methylsulfanylbutyl)-4-(propylamino)oxolane-3-carboxamide
CID 113487594
4-(ethylamino)-N-(5-methylsulfanylpentyl)oxolane-3-carboxamide
CID 114127316
N-(4-methylsulfanylbutyl)acetamide
CID 115635829
4-ethyl-2-(4-methoxybutylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114511716
N-(6-methylsulfanylhexyl)piperidine-4-carboxamide
CID 114125387

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(4-methylsulfanylbutylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-(4-methylsulfanylbutylcarbamoyl)cyclopropane-1-carboxylic acid (CID 99716413) is trans-(1R,2R)-2-(4-methylsulfanylbutylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-(4-methylsulfanylbutylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-(4-methylsulfanylbutylcarbamoyl)cyclopropane-1-carboxylic acid is CSCCCCNC(=O)[C@@H]1C[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-(4-methylsulfanylbutylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is VWCVECFQKCSOKV-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-15-5-3-2-4-11-9(12)7-6-8(7)10(13)14/h7-8H,2-6H2,1H3,(H,11,12)(H,13,14)/t7-,8-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(4-methylsulfanylbutylcarbamoyl)cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-(4-methylsulfanylbutylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 231.32 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(4-methylsulfanylbutylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 99716413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).