2-[ethyl-[3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid

C19H24N4O3S — CID 122089582

IUPAC2-[ethyl-[3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2sc(-c3ccccc3)nc2C)C1
InChIInChI=1S/C19H24N4O3S/c1-3-23(11-16(24)25)15-9-14(10-15)21-19(26)22-17-12(2)20-18(27-17)13-7-5-4-6-8-13/h4-8,14-15H,3,9-11H2,1-2H3,(H,24,25)(H2,21,22,26)
InChIKeyGYYVQIWMFMQVBR-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.18
Rot. Bonds7

About 2-[ethyl-[3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122089582) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-[ethyl-[3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122089582
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name2-[ethyl-[3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2sc(-c3ccccc3)nc2C)C1
InChIInChI=1S/C19H24N4O3S/c1-3-23(11-16(24)25)15-9-14(10-15)21-19(26)22-17-12(2)20-18(27-17)13-7-5-4-6-8-13/h4-8,14-15H,3,9-11H2,1-2H3,(H,24,25)(H2,21,22,26)
InChIKeyGYYVQIWMFMQVBR-UHFFFAOYSA-N
XLogP3.18
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid (CID 122089582) is 2-[ethyl-[3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)Nc2sc(-c3ccccc3)nc2C)C1.
What is the InChIKey of 2-[ethyl-[3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is GYYVQIWMFMQVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-3-23(11-16(24)25)15-9-14(10-15)21-19(26)22-17-12(2)20-18(27-17)13-7-5-4-6-8-13/h4-8,14-15H,3,9-11H2,1-2H3,(H,24,25)(H2,21,22,26).
What are the key properties of 2-[ethyl-[3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 388.49 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122089582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).