2-[(2-amino-1,3-thiazol-4-yl)-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]acetic acid

C18H22N4O5S — CID 22034340

IUPAC2-[(2-amino-1,3-thiazol-4-yl)-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(C(=O)N(CC(=O)O)c2csc(N)n2)c1
InChIInChI=1S/C18H22N4O5S/c1-18(2,3)27-17(26)20-8-11-5-4-6-12(7-11)15(25)22(9-14(23)24)13-10-28-16(19)21-13/h4-7,10H,8-9H2,1-3H3,(H2,19,21)(H,20,26)(H,23,24)
InChIKeyORKIUGQTHUNFJU-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.48
Rot. Bonds6

About 2-[(2-amino-1,3-thiazol-4-yl)-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]acetic acid

2-[(2-amino-1,3-thiazol-4-yl)-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]acetic acid (PubChem CID 22034340) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-[(2-amino-1,3-thiazol-4-yl)-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-1,3-thiazol-4-yl)-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]acetic acid
PubChem CID22034340
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name2-[(2-amino-1,3-thiazol-4-yl)-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(C(=O)N(CC(=O)O)c2csc(N)n2)c1
InChIInChI=1S/C18H22N4O5S/c1-18(2,3)27-17(26)20-8-11-5-4-6-12(7-11)15(25)22(9-14(23)24)13-10-28-16(19)21-13/h4-7,10H,8-9H2,1-3H3,(H2,19,21)(H,20,26)(H,23,24)
InChIKeyORKIUGQTHUNFJU-UHFFFAOYSA-N
XLogP2.48
TPSA134.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(2-amino-1,3-thiazol-4-yl)-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[3-(aminomethyl)benzoyl]-(2-methyl-1,3-thiazol-4-yl)amino]acetic acid
CID 22034242
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 146187594
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[[3-(3-carbamoylphenyl)phenyl]methyl]carbamate
CID 141438103
tert-butyl N-[[3-[ethyl(pyrrolidin-1-yl)carbamoyl]phenyl]methyl]carbamate
CID 67417456
tert-butyl N-[4-[(3-aminophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamate
CID 53397291
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434
4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
CID 160827228
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate
CID 58104450
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl N-methylcarbamate
CID 23548893

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-1,3-thiazol-4-yl)-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[(2-amino-1,3-thiazol-4-yl)-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]acetic acid (CID 22034340) is 2-[(2-amino-1,3-thiazol-4-yl)-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-1,3-thiazol-4-yl)-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[(2-amino-1,3-thiazol-4-yl)-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]acetic acid is CC(C)(C)OC(=O)NCc1cccc(C(=O)N(CC(=O)O)c2csc(N)n2)c1.
What is the InChIKey of 2-[(2-amino-1,3-thiazol-4-yl)-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]acetic acid?
The InChIKey is ORKIUGQTHUNFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-18(2,3)27-17(26)20-8-11-5-4-6-12(7-11)15(25)22(9-14(23)24)13-10-28-16(19)21-13/h4-7,10H,8-9H2,1-3H3,(H2,19,21)(H,20,26)(H,23,24).
What are the key properties of 2-[(2-amino-1,3-thiazol-4-yl)-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]acetic acid?
2-[(2-amino-1,3-thiazol-4-yl)-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]acetic acid has a molecular weight of 406.46 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-1,3-thiazol-4-yl)-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 22034340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).