tert-butyl N-[(2S)-4-(3,7-dimethyloct-7-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate

C25H42N2O3 — CID 142012151

IUPACtert-butyl N-[(2S)-4-(3,7-dimethyloct-7-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESC=C(C)CCCC(C)CCNCC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H42N2O3/c1-19(2)11-10-12-20(3)15-16-26-18-23(28)22(17-21-13-8-7-9-14-21)27-24(29)30-25(4,5)6/h7-9,13-14,20,22-23,26,28H,1,10-12,15-18H2,2-6H3,(H,27,29)/t20?,22-,23?/m0/s1
InChIKeyXWDPMHQQESXUPD-APKLWFBNSA-N
MW418.62 g/mol
LogP4.85
Rot. Bonds13

About tert-butyl N-[(2S)-4-(3,7-dimethyloct-7-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S)-4-(3,7-dimethyloct-7-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 142012151) has the molecular formula C25H42N2O3 and a molecular weight of 418.62 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-(3,7-dimethyloct-7-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-(3,7-dimethyloct-7-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID142012151
Molecular FormulaC25H42N2O3
Molecular Weight418.62 g/mol
Exact Mass418.32
IUPAC Nametert-butyl N-[(2S)-4-(3,7-dimethyloct-7-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESC=C(C)CCCC(C)CCNCC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H42N2O3/c1-19(2)11-10-12-20(3)15-16-26-18-23(28)22(17-21-13-8-7-9-14-21)27-24(29)30-25(4,5)6/h7-9,13-14,20,22-23,26,28H,1,10-12,15-18H2,2-6H3,(H,27,29)/t20?,22-,23?/m0/s1
InChIKeyXWDPMHQQESXUPD-APKLWFBNSA-N
XLogP4.85
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.62
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3-methylbutylamino)-1-phenylbutan-2-yl]carbamate
CID 91526659
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate
CID 142012207
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
tert-butyl N-[(2S)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475
tert-butyl N-[(2S,3R)-3-hydroxy-6-methyl-5-methylidene-1-phenylheptan-2-yl]carbamate
CID 10404599
tert-butyl N-[3-hydroxy-4-[4-(2-methyl-1,3-dioxolan-2-yl)butylamino]-1-phenylbutan-2-yl]carbamate
CID 22996340
tert-butyl N-[(3R)-3-hydroxy-4-[[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 142012092
tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylbutan-2-ylamino)-1-phenylbutan-2-yl]carbamate
CID 69429687
tert-butyl N-[3-hydroxy-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
CID 59167048
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
benzyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 57366701
benzyl-[(2S,3S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 57366663

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-(3,7-dimethyloct-7-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-(3,7-dimethyloct-7-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 142012151) is tert-butyl N-[(2S)-4-(3,7-dimethyloct-7-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-(3,7-dimethyloct-7-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-(3,7-dimethyloct-7-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate is C=C(C)CCCC(C)CCNCC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-4-(3,7-dimethyloct-7-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is XWDPMHQQESXUPD-APKLWFBNSA-N. The full InChI is InChI=1S/C25H42N2O3/c1-19(2)11-10-12-20(3)15-16-26-18-23(28)22(17-21-13-8-7-9-14-21)27-24(29)30-25(4,5)6/h7-9,13-14,20,22-23,26,28H,1,10-12,15-18H2,2-6H3,(H,27,29)/t20?,22-,23?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-(3,7-dimethyloct-7-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-(3,7-dimethyloct-7-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 418.62 g/mol, XLogP of 4.85, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-(3,7-dimethyloct-7-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 142012151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).