tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate

C20H27ClN2O4S — CID 102353213

IUPACtert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate
SMILESCc1nc(COc2ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CCl)cc2)cs1
InChIInChI=1S/C20H27ClN2O4S/c1-13-22-15(12-28-13)11-26-16-7-5-14(6-8-16)9-17(18(24)10-21)23-19(25)27-20(2,3)4/h5-8,12,17-18,24H,9-11H2,1-4H3,(H,23,25)/t17-,18+/m0/s1
InChIKeySFNSQBJKSUDFBA-ZWKOTPCHSA-N
MW426.97 g/mol
LogP4.07
Rot. Bonds8

About tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate

tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate (PubChem CID 102353213) has the molecular formula C20H27ClN2O4S and a molecular weight of 426.97 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate
PubChem CID102353213
Molecular FormulaC20H27ClN2O4S
Molecular Weight426.97 g/mol
Exact Mass426.14
IUPAC Nametert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate
SMILESCc1nc(COc2ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CCl)cc2)cs1
InChIInChI=1S/C20H27ClN2O4S/c1-13-22-15(12-28-13)11-26-16-7-5-14(6-8-16)9-17(18(24)10-21)23-19(25)27-20(2,3)4/h5-8,12,17-18,24H,9-11H2,1-4H3,(H,23,25)/t17-,18+/m0/s1
InChIKeySFNSQBJKSUDFBA-ZWKOTPCHSA-N
XLogP4.07
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-4-chloro-3-hydroxy-1-pyridin-4-ylbutan-2-yl]carbamate
CID 10590385
tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 57067699
tert-butyl N-[(2R,3R)-4-chloro-3-hydroxy-1-thiophen-2-ylbutan-2-yl]carbamate
CID 70308526
(2-methyl-1,3-thiazol-4-yl)methyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 57071898
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665
2-methyl-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylamino]propan-1-ol
CID 111112628
tert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate
CID 11368909
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-4-[4-(4-methoxybutoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 57150859
methyl N-[1-[2-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25032508
benzyl N-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butyl]-N-[(2S)-2-methylbutyl]carbamate
CID 166867622
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-4-[4-(2-methoxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 57026878

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate (CID 102353213) is tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate is Cc1nc(COc2ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CCl)cc2)cs1.
What is the InChIKey of tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate?
The InChIKey is SFNSQBJKSUDFBA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H27ClN2O4S/c1-13-22-15(12-28-13)11-26-16-7-5-14(6-8-16)9-17(18(24)10-21)23-19(25)27-20(2,3)4/h5-8,12,17-18,24H,9-11H2,1-4H3,(H,23,25)/t17-,18+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate has a molecular weight of 426.97 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate is sourced from PubChem (CID 102353213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).