tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate

C44H57N3O8 — CID 157289183

IUPACtert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C1CO1.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)[C@H](O)CN
InChIInChI=1S/C22H30N2O4.C22H27NO4/c1-22(2,3)28-21(26)24-19(20(25)14-23)13-16-9-11-18(12-10-16)27-15-17-7-5-4-6-8-17;1-22(2,3)27-21(24)23-19(20-15-26-20)13-16-9-11-18(12-10-16)25-14-17-7-5-4-6-8-17/h4-12,19-20,25H,13-15,23H2,1-3H3,(H,24,26);4-12,19-20H,13-15H2,1-3H3,(H,23,24)/t19-,20+;/m0./s1
InChIKeyBAPDXFIVAMMXBP-CMXBXVFLSA-N
MW755.95 g/mol
LogP7.12
Rot. Bonds15

About tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate

tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate (PubChem CID 157289183) has the molecular formula C44H57N3O8 and a molecular weight of 755.95 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
PubChem CID157289183
Molecular FormulaC44H57N3O8
Molecular Weight755.95 g/mol
Exact Mass755.41
IUPAC Nametert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C1CO1.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)[C@H](O)CN
InChIInChI=1S/C22H30N2O4.C22H27NO4/c1-22(2,3)28-21(26)24-19(20(25)14-23)13-16-9-11-18(12-10-16)27-15-17-7-5-4-6-8-17;1-22(2,3)27-21(24)23-19(20-15-26-20)13-16-9-11-18(12-10-16)25-14-17-7-5-4-6-8-17/h4-12,19-20,25H,13-15,23H2,1-3H3,(H,24,26);4-12,19-20H,13-15H2,1-3H3,(H,23,24)/t19-,20+;/m0./s1
InChIKeyBAPDXFIVAMMXBP-CMXBXVFLSA-N
XLogP7.12
TPSA153.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.95
LogP ≤ 57.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate with MolForge

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Related Compounds

Bms 186318
CID 65024
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3-((4-(2-oxo-2-(1-piperidinyl)ethoxy)phenyl)methyl)-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 463291
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-((4-(2-hydroxyethoxy)phenyl)methyl)-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 463281
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-((4-(2-methoxyethoxy)phenyl)methyl)-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 463282
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-((4-(2-hydroxy-2-methylpropoxy)phenyl)methyl)-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 463284
2-[4-[(2S,3R)-2-(tert-butoxycarbonylamino)-4-[[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-3-hydroxy-butyl]phenoxy]ethyl N,N-dimethylcarbamate
CID 463286
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]phenyl]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 463287
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-3-((4-(2-(3-methyl-2-oxo-1-imidazolidinyl)ethoxy)phenyl)methyl)-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 463288
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-3-((4-(2-(4-morpholinyl)ethoxy)phenyl)methyl)-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 463290
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3-((4-(phenylmethoxy)phenyl)methyl)-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 463293
Phe Aminodiol isostere
CID 463294
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-((4-(4-methoxybutoxy)phenyl)methyl)-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 463297

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate (CID 157289183) is tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C1CO1.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)[C@H](O)CN.
What is the InChIKey of tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate?
The InChIKey is BAPDXFIVAMMXBP-CMXBXVFLSA-N. The full InChI is InChI=1S/C22H30N2O4.C22H27NO4/c1-22(2,3)28-21(26)24-19(20(25)14-23)13-16-9-11-18(12-10-16)27-15-17-7-5-4-6-8-17;1-22(2,3)27-21(24)23-19(20-15-26-20)13-16-9-11-18(12-10-16)25-14-17-7-5-4-6-8-17/h4-12,19-20,25H,13-15,23H2,1-3H3,(H,24,26);4-12,19-20H,13-15H2,1-3H3,(H,23,24)/t19-,20+;/m0./s1.
What are the key properties of tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate?
tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate has a molecular weight of 755.95 g/mol, XLogP of 7.12, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;tert-butyl N-[1-(oxiran-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 157289183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).