2-[ethyl-[3-[2-(2-methylpropylsulfanyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid

C15H29N3O3S — CID 122007958

IUPAC2-[ethyl-[3-[2-(2-methylpropylsulfanyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCCSCC(C)C)C1
InChIInChI=1S/C15H29N3O3S/c1-4-18(9-14(19)20)13-7-12(8-13)17-15(21)16-5-6-22-10-11(2)3/h11-13H,4-10H2,1-3H3,(H,19,20)(H2,16,17,21)
InChIKeySWPOKRZCGYMJRU-UHFFFAOYSA-N
MW331.48 g/mol
LogP1.61
Rot. Bonds10

About 2-[ethyl-[3-[2-(2-methylpropylsulfanyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[2-(2-methylpropylsulfanyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122007958) has the molecular formula C15H29N3O3S and a molecular weight of 331.48 g/mol. Its IUPAC name is 2-[ethyl-[3-[2-(2-methylpropylsulfanyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[2-(2-methylpropylsulfanyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122007958
Molecular FormulaC15H29N3O3S
Molecular Weight331.48 g/mol
Exact Mass331.19
IUPAC Name2-[ethyl-[3-[2-(2-methylpropylsulfanyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCCSCC(C)C)C1
InChIInChI=1S/C15H29N3O3S/c1-4-18(9-14(19)20)13-7-12(8-13)17-15(21)16-5-6-22-10-11(2)3/h11-13H,4-10H2,1-3H3,(H,19,20)(H2,16,17,21)
InChIKeySWPOKRZCGYMJRU-UHFFFAOYSA-N
XLogP1.61
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl-[3-(3-methoxybutylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122000048
2-[ethyl-[3-(1-methylsulfanylpropan-2-ylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122002901
2-[ethyl-[3-(3,5,5-trimethylhexylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122011167
2-[ethyl-[3-[[(1R,2S)-2-propan-2-ylcyclopropyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122016603
2-[ethyl-[3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122004267
2-[ethyl-[3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122011326
2-[ethyl-[3-[(1-methylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122005006
2-[[3-[[(1R)-1-cyclopropylethyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122026475
2-[ethyl-[3-(2-methoxybutylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122014845
2-[ethyl-[3-[2-(4-methylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122002549
2-[[3-[(2,2-dimethylcyclopropyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122001969
2-[ethyl-[3-(thian-4-ylmethylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122002068

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[2-(2-methylpropylsulfanyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[2-(2-methylpropylsulfanyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid (CID 122007958) is 2-[ethyl-[3-[2-(2-methylpropylsulfanyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[2-(2-methylpropylsulfanyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[2-(2-methylpropylsulfanyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NCCSCC(C)C)C1.
What is the InChIKey of 2-[ethyl-[3-[2-(2-methylpropylsulfanyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is SWPOKRZCGYMJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3S/c1-4-18(9-14(19)20)13-7-12(8-13)17-15(21)16-5-6-22-10-11(2)3/h11-13H,4-10H2,1-3H3,(H,19,20)(H2,16,17,21).
What are the key properties of 2-[ethyl-[3-[2-(2-methylpropylsulfanyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[2-(2-methylpropylsulfanyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 331.48 g/mol, XLogP of 1.61, 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-(2-methylpropylsulfanyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122007958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).