2-[ethyl-[3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclobutyl]amino]acetic acid

C16H31N3O3S — CID 122004267

IUPAC2-[ethyl-[3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCC(CC)(CC)SC)C1
InChIInChI=1S/C16H31N3O3S/c1-5-16(6-2,23-4)11-17-15(22)18-12-8-13(9-12)19(7-3)10-14(20)21/h12-13H,5-11H2,1-4H3,(H,20,21)(H2,17,18,22)
InChIKeyRNHOZYNESVSELS-UHFFFAOYSA-N
MW345.51 g/mol
LogP2.14
Rot. Bonds10

About 2-[ethyl-[3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122004267) has the molecular formula C16H31N3O3S and a molecular weight of 345.51 g/mol. Its IUPAC name is 2-[ethyl-[3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122004267
Molecular FormulaC16H31N3O3S
Molecular Weight345.51 g/mol
Exact Mass345.21
IUPAC Name2-[ethyl-[3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCC(CC)(CC)SC)C1
InChIInChI=1S/C16H31N3O3S/c1-5-16(6-2,23-4)11-17-15(22)18-12-8-13(9-12)19(7-3)10-14(20)21/h12-13H,5-11H2,1-4H3,(H,20,21)(H2,17,18,22)
InChIKeyRNHOZYNESVSELS-UHFFFAOYSA-N
XLogP2.14
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[(2-cyclopentyl-2-methylpropyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122007740
2-[[3-[(2,2-dimethylcyclopropyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122001969
2-[ethyl-[3-[(1-methylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122005006
2-[ethyl-[3-(1-methylsulfanylpropan-2-ylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122002901
2-[ethyl-[3-(thian-4-ylmethylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122002068
2-[ethyl-[3-[2-(2-methylpropylsulfanyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122007958
cis-(1R,3S)-3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106320429
2-[ethyl-[3-(2-methoxybutylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122014845
2-[ethyl-[3-[[(1R,2S)-2-propan-2-ylcyclopropyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122016603
2-[ethyl-[3-(3,5,5-trimethylhexylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122011167
2-[ethyl-[3-(3-methoxybutylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122000048
2-[[3-[(1-cyclopropylcyclobutyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122007560

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclobutyl]amino]acetic acid (CID 122004267) is 2-[ethyl-[3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NCC(CC)(CC)SC)C1.
What is the InChIKey of 2-[ethyl-[3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is RNHOZYNESVSELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3S/c1-5-16(6-2,23-4)11-17-15(22)18-12-8-13(9-12)19(7-3)10-14(20)21/h12-13H,5-11H2,1-4H3,(H,20,21)(H2,17,18,22).
What are the key properties of 2-[ethyl-[3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 345.51 g/mol, XLogP of 2.14, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122004267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).