2-(cyclopropylamino)-3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid

C12H20N2O3S — CID 114234494

IUPAC2-(cyclopropylamino)-3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(CSCC(=O)NC1CC1)(NC1CC1)C(=O)O
InChIInChI=1S/C12H20N2O3S/c1-12(11(16)17,14-9-4-5-9)7-18-6-10(15)13-8-2-3-8/h8-9,14H,2-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyCRCQHXYFFZQEOP-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.59
Rot. Bonds8

About 2-(cyclopropylamino)-3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid

2-(cyclopropylamino)-3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid (PubChem CID 114234494) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
PubChem CID114234494
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name2-(cyclopropylamino)-3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(CSCC(=O)NC1CC1)(NC1CC1)C(=O)O
InChIInChI=1S/C12H20N2O3S/c1-12(11(16)17,14-9-4-5-9)7-18-6-10(15)13-8-2-3-8/h8-9,14H,2-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyCRCQHXYFFZQEOP-UHFFFAOYSA-N
XLogP0.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 66221452
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2-[(4-tert-butylphenyl)methylsulfanyl]-N-cyclopropylacetamide
CID 134017051
2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 55113216
cis-(1S,3R)-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid
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2-(cyclopropylamino)-2-methyl-4-methylsulfanylpentanoic acid
CID 64710146
2-(cyclobutylamino)-2-methylbutanoic acid
CID 82239300
2-(cyclopropylamino)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methylpropanoic acid
CID 104968620
3-[[3-(cyclopropylamino)-3-oxopropyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 104644717
N-cyclopropyl-2-(3-hydroxypropylsulfanyl)acetamide
CID 66114075
N,N'-dicyclopropylbutanediamide
CID 5225156
N,N'-dicyclopropyl-3,3-dimethylpentanediamide
CID 59002749

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-(cyclopropylamino)-3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid (CID 114234494) is 2-(cyclopropylamino)-3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid is CC(CSCC(=O)NC1CC1)(NC1CC1)C(=O)O.
What is the InChIKey of 2-(cyclopropylamino)-3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is CRCQHXYFFZQEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-12(11(16)17,14-9-4-5-9)7-18-6-10(15)13-8-2-3-8/h8-9,14H,2-7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-(cyclopropylamino)-3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
2-(cyclopropylamino)-3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 272.37 g/mol, XLogP of 0.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 114234494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).