tert-butyl N-[(3R)-3-hydroxy-4-[[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate

C24H40N2O5 — CID 142012092

IUPACtert-butyl N-[(3R)-3-hydroxy-4-[[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate
SMILESCC(CCC1(C)OCCO1)CNC[C@@H](O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H40N2O5/c1-18(11-12-24(5)29-13-14-30-24)16-25-17-21(27)20(15-19-9-7-6-8-10-19)26-22(28)31-23(2,3)4/h6-10,18,20-21,25,27H,11-17H2,1-5H3,(H,26,28)/t18?,20?,21-/m1/s1
InChIKeyPOENNBXRKYKNFQ-DQVLVPHSSA-N
MW436.59 g/mol
LogP3.25
Rot. Bonds11

About tert-butyl N-[(3R)-3-hydroxy-4-[[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(3R)-3-hydroxy-4-[[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 142012092) has the molecular formula C24H40N2O5 and a molecular weight of 436.59 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-hydroxy-4-[[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-3-hydroxy-4-[[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate
PubChem CID142012092
Molecular FormulaC24H40N2O5
Molecular Weight436.59 g/mol
Exact Mass436.29
IUPAC Nametert-butyl N-[(3R)-3-hydroxy-4-[[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate
SMILESCC(CCC1(C)OCCO1)CNC[C@@H](O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H40N2O5/c1-18(11-12-24(5)29-13-14-30-24)16-25-17-21(27)20(15-19-9-7-6-8-10-19)26-22(28)31-23(2,3)4/h6-10,18,20-21,25,27H,11-17H2,1-5H3,(H,26,28)/t18?,20?,21-/m1/s1
InChIKeyPOENNBXRKYKNFQ-DQVLVPHSSA-N
XLogP3.25
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(2S)-4-amino-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal
CID 158243236
tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal
CID 158243237
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,3R)-3-hydroxy-4-(3-methylbutylamino)-1-phenylbutan-2-yl]carbamate
CID 91526659
tert-butyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 59973781
tert-butyl N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylmethylamino)-1-phenylbutan-2-yl]carbamate
CID 69428367
tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 157457413
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate
CID 142012207
N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-N-(3-methyloxolan-3-yl)carbamate
CID 57366644
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-[(3R)-3-hydroxy-4-[[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(3R)-3-hydroxy-4-[[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-3-hydroxy-4-[[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-3-hydroxy-4-[[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate is CC(CCC1(C)OCCO1)CNC[C@@H](O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R)-3-hydroxy-4-[[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is POENNBXRKYKNFQ-DQVLVPHSSA-N. The full InChI is InChI=1S/C24H40N2O5/c1-18(11-12-24(5)29-13-14-30-24)16-25-17-21(27)20(15-19-9-7-6-8-10-19)26-22(28)31-23(2,3)4/h6-10,18,20-21,25,27H,11-17H2,1-5H3,(H,26,28)/t18?,20?,21-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-3-hydroxy-4-[[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(3R)-3-hydroxy-4-[[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 436.59 g/mol, XLogP of 3.25, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-3-hydroxy-4-[[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 142012092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).