1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]carbamate

C20H27N3O5S — CID 140557693

IUPAC1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
InChIInChI=1S/C20H27N3O5S/c1-20(2,3)28-18(25)22-11-17(24)16(9-14-7-5-4-6-8-14)23-19(26)27-12-15-10-21-13-29-15/h4-8,10,13,16-17,24H,9,11-12H2,1-3H3,(H,22,25)(H,23,26)/t16-,17+/m0/s1
InChIKeyHEVLAJVJGWZCKS-DLBZAZTESA-N
MW421.52 g/mol
LogP2.87
Rot. Bonds8

About 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]carbamate (PubChem CID 140557693) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]carbamate
PubChem CID140557693
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
InChIInChI=1S/C20H27N3O5S/c1-20(2,3)28-18(25)22-11-17(24)16(9-14-7-5-4-6-8-14)23-19(26)27-12-15-10-21-13-29-15/h4-8,10,13,16-17,24H,9,11-12H2,1-3H3,(H,22,25)(H,23,26)/t16-,17+/m0/s1
InChIKeyHEVLAJVJGWZCKS-DLBZAZTESA-N
XLogP2.87
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-thiazol-5-ylmethyl N-[3-hydroxy-1-phenyl-4-(phenylmethoxycarbonylamino)butan-2-yl]carbamate
CID 68973508
benzyl N-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 18758936
benzyl N-[(2S,4S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 67764798
tert-butyl N-[(2S)-1-[[(2S)-4-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67709329
tert-butyl N-[5-[[3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 69256917
1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-phenylbutan-2-yl]carbamate
CID 57249133
1,3-thiazol-5-ylmethyl N-[(2R,3R,5R)-5-acetamido-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 124562642
1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-(methanesulfonamido)-1,6-diphenylhexan-2-yl]carbamate
CID 25096501
methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 66832524
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 72941971
1,3-thiazol-5-ylmethyl N-[5-amino-4-hydroxy-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 18758976
O-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl] imidazole-1-carbothioate
CID 123740732

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]carbamate (CID 140557693) is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is HEVLAJVJGWZCKS-DLBZAZTESA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-20(2,3)28-18(25)22-11-17(24)16(9-14-7-5-4-6-8-14)23-19(26)27-12-15-10-21-13-29-15/h4-8,10,13,16-17,24H,9,11-12H2,1-3H3,(H,22,25)(H,23,26)/t16-,17+/m0/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 421.52 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 140557693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).