cis-(1S,3R)-3-[(2-ethylsulfanyl-3-methylbutanoyl)amino]cyclopentane-1-carboxylic acid

C13H23NO3S — CID 120675185

IUPACcis-(1S,3R)-3-[(2-ethylsulfanyl-3-methylbutanoyl)amino]cyclopentane-1-carboxylic acid
SMILESCCSC(C(=O)N[C@@H]1CC[C@H](C(=O)O)C1)C(C)C
InChIInChI=1S/C13H23NO3S/c1-4-18-11(8(2)3)12(15)14-10-6-5-9(7-10)13(16)17/h8-11H,4-7H2,1-3H3,(H,14,15)(H,16,17)/t9-,10+,11?/m0/s1
InChIKeyMYDQQNAUSZEYKE-MTULOOOASA-N
MW273.40 g/mol
LogP2.13
Rot. Bonds6

About cis-(1S,3R)-3-[(2-ethylsulfanyl-3-methylbutanoyl)amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[(2-ethylsulfanyl-3-methylbutanoyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 120675185) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(2-ethylsulfanyl-3-methylbutanoyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(2-ethylsulfanyl-3-methylbutanoyl)amino]cyclopentane-1-carboxylic acid
PubChem CID120675185
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Namecis-(1S,3R)-3-[(2-ethylsulfanyl-3-methylbutanoyl)amino]cyclopentane-1-carboxylic acid
SMILESCCSC(C(=O)N[C@@H]1CC[C@H](C(=O)O)C1)C(C)C
InChIInChI=1S/C13H23NO3S/c1-4-18-11(8(2)3)12(15)14-10-6-5-9(7-10)13(16)17/h8-11H,4-7H2,1-3H3,(H,14,15)(H,16,17)/t9-,10+,11?/m0/s1
InChIKeyMYDQQNAUSZEYKE-MTULOOOASA-N
XLogP2.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1S,3R)-3-[(2-ethylsulfanyl-3-methylbutanoyl)amino]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

N-(8-azabicyclo[3.2.1]octan-3-yl)-2-ethylsulfanyl-3-methylbutanamide;hydrochloride
CID 119459618
cis-(1R,3S)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
CID 106322997
cis-(1S,3R)-3-(2,3,3-trimethylbutanoylamino)cyclopentane-1-carboxylic acid
CID 120690503
cis-(1R,3S)-3-[[3-(ethylamino)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 114173475
3-(2-aminopropanoylamino)cyclopentane-1-carboxylic acid
CID 66033141
cis-(1R,3S)-3-(2-aminobutanoylamino)cyclopentane-1-carboxylic acid
CID 106322701
cis-(1R,3S)-3-(1-ethylsulfanylpropan-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 114173670
cis-(1R,3S)-3-[(3-amino-2-methylbutanoyl)amino]cyclopentane-1-carboxylic acid
CID 106322641
cis-(1R,3S)-3-[[(2R)-2-amino-4-methylpentanoyl]amino]cyclopentane-1-carboxylic acid
CID 114173473
cis-(1R,3S)-3-(dibutylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106324121
cis-(1R,3S)-3-[[(2R)-2-aminopentanoyl]amino]cyclopentane-1-carboxylic acid
CID 106322988
3-(2-aminopentanoylamino)cyclopentane-1-carboxylic acid
CID 66031566

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(2-ethylsulfanyl-3-methylbutanoyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(2-ethylsulfanyl-3-methylbutanoyl)amino]cyclopentane-1-carboxylic acid (CID 120675185) is cis-(1S,3R)-3-[(2-ethylsulfanyl-3-methylbutanoyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(2-ethylsulfanyl-3-methylbutanoyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(2-ethylsulfanyl-3-methylbutanoyl)amino]cyclopentane-1-carboxylic acid is CCSC(C(=O)N[C@@H]1CC[C@H](C(=O)O)C1)C(C)C.
What is the InChIKey of cis-(1S,3R)-3-[(2-ethylsulfanyl-3-methylbutanoyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is MYDQQNAUSZEYKE-MTULOOOASA-N. The full InChI is InChI=1S/C13H23NO3S/c1-4-18-11(8(2)3)12(15)14-10-6-5-9(7-10)13(16)17/h8-11H,4-7H2,1-3H3,(H,14,15)(H,16,17)/t9-,10+,11?/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(2-ethylsulfanyl-3-methylbutanoyl)amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[(2-ethylsulfanyl-3-methylbutanoyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 273.40 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(2-ethylsulfanyl-3-methylbutanoyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120675185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).