tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-3-prop-2-enoxypropyl]amino]-1-phenylbutan-2-yl]carbamate

C28H40N2O5 — CID 86622322

IUPACtert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-3-prop-2-enoxypropyl]amino]-1-phenylbutan-2-yl]carbamate
SMILESC=CCOCCC(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1cccc(OC)c1
InChIInChI=1S/C28H40N2O5/c1-6-16-34-17-15-24(22-13-10-14-23(19-22)33-5)29-20-26(31)25(18-21-11-8-7-9-12-21)30-27(32)35-28(2,3)4/h6-14,19,24-26,29,31H,1,15-18,20H2,2-5H3,(H,30,32)/t24?,25-,26+/m0/s1
InChIKeyQEGRGUGJOTWMEV-XBCLTQTASA-N
MW484.64 g/mol
LogP4.42
Rot. Bonds14

About tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-3-prop-2-enoxypropyl]amino]-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-3-prop-2-enoxypropyl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 86622322) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-3-prop-2-enoxypropyl]amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-3-prop-2-enoxypropyl]amino]-1-phenylbutan-2-yl]carbamate
PubChem CID86622322
Molecular FormulaC28H40N2O5
Molecular Weight484.64 g/mol
Exact Mass484.29
IUPAC Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-3-prop-2-enoxypropyl]amino]-1-phenylbutan-2-yl]carbamate
SMILESC=CCOCCC(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1cccc(OC)c1
InChIInChI=1S/C28H40N2O5/c1-6-16-34-17-15-24(22-13-10-14-23(19-22)33-5)29-20-26(31)25(18-21-11-8-7-9-12-21)30-27(32)35-28(2,3)4/h6-14,19,24-26,29,31H,1,15-18,20H2,2-5H3,(H,30,32)/t24?,25-,26+/m0/s1
InChIKeyQEGRGUGJOTWMEV-XBCLTQTASA-N
XLogP4.42
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]carbamate
CID 69356868
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamate
CID 91254054
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
benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59031962
tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate
CID 5327517
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-phenylbutan-2-yl]carbamate
CID 91526659
tert-butyl N-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 139979293
tert-butyl N-[(2S,3R)-4-[(1-ethylcyclobutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 91564469
tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl(prop-2-enyl)amino]-1-phenylbutan-2-yl]carbamate;ethane
CID 91162775
tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylbutan-2-ylamino)-1-phenylbutan-2-yl]carbamate
CID 69429687

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-3-prop-2-enoxypropyl]amino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-3-prop-2-enoxypropyl]amino]-1-phenylbutan-2-yl]carbamate (CID 86622322) is tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-3-prop-2-enoxypropyl]amino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-3-prop-2-enoxypropyl]amino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-3-prop-2-enoxypropyl]amino]-1-phenylbutan-2-yl]carbamate is C=CCOCCC(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1cccc(OC)c1.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-3-prop-2-enoxypropyl]amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is QEGRGUGJOTWMEV-XBCLTQTASA-N. The full InChI is InChI=1S/C28H40N2O5/c1-6-16-34-17-15-24(22-13-10-14-23(19-22)33-5)29-20-26(31)25(18-21-11-8-7-9-12-21)30-27(32)35-28(2,3)4/h6-14,19,24-26,29,31H,1,15-18,20H2,2-5H3,(H,30,32)/t24?,25-,26+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-3-prop-2-enoxypropyl]amino]-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-3-prop-2-enoxypropyl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 484.64 g/mol, XLogP of 4.42, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-3-prop-2-enoxypropyl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 86622322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).