ethyl 2-[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazol-4-yl]acetate

C18H29N3O5S — CID 129010835

IUPACethyl 2-[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H29N3O5S/c1-7-25-14(22)9-12-10-27-16(19-12)21-15(23)13(8-11(2)3)20-17(24)26-18(4,5)6/h10-11,13H,7-9H2,1-6H3,(H,20,24)(H,19,21,23)/t13-/m0/s1
InChIKeyREXAHXMUTUFHGK-ZDUSSCGKSA-N
MW399.51 g/mol
LogP3.13
Rot. Bonds8

About ethyl 2-[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 129010835) has the molecular formula C18H29N3O5S and a molecular weight of 399.51 g/mol. Its IUPAC name is ethyl 2-[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID129010835
Molecular FormulaC18H29N3O5S
Molecular Weight399.51 g/mol
Exact Mass399.18
IUPAC Nameethyl 2-[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H29N3O5S/c1-7-25-14(22)9-12-10-27-16(19-12)21-15(23)13(8-11(2)3)20-17(24)26-18(4,5)6/h10-11,13H,7-9H2,1-6H3,(H,20,24)(H,19,21,23)/t13-/m0/s1
InChIKeyREXAHXMUTUFHGK-ZDUSSCGKSA-N
XLogP3.13
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-[[2-(methoxycarbonylamino)-4-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 51106830
ethyl 2-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 119672769
ethyl 2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 129010827
ethyl 2-[2-(2-aminopropanoylamino)-1,3-thiazol-4-yl]acetate;hydrochloride
CID 119262725
ethyl 2-[2-(4-methylpentan-2-ylamino)-1,3-thiazol-4-yl]acetate
CID 80574798
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
ethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 10041457
ethyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 14236920
ethyl 2-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]acetate
CID 3145095
ethyl 2-[2-(2-phenylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate
CID 23801603
ethyl 2-[2-[2-(4-methylpyrazol-1-yl)propanoylamino]-1,3-thiazol-4-yl]acetate
CID 19534411
ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate
CID 16637409

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazol-4-yl]acetate (CID 129010835) is ethyl 2-[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)n1.
What is the InChIKey of ethyl 2-[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is REXAHXMUTUFHGK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H29N3O5S/c1-7-25-14(22)9-12-10-27-16(19-12)21-15(23)13(8-11(2)3)20-17(24)26-18(4,5)6/h10-11,13H,7-9H2,1-6H3,(H,20,24)(H,19,21,23)/t13-/m0/s1.
What are the key properties of ethyl 2-[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 399.51 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 129010835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).