tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate

C24H39N3O6 — CID 155189480

IUPACtert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
SMILESC[C@@H](OCc1ccc(CCCCOCC(N)=O)cc1)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H39N3O6/c1-17(20(12-13-21(25)28)27-23(30)33-24(2,3)4)32-15-19-10-8-18(9-11-19)7-5-6-14-31-16-22(26)29/h8-11,17,20H,5-7,12-16H2,1-4H3,(H2,25,28)(H2,26,29)(H,27,30)/t17-,20+/m1/s1
InChIKeyUMTUYXWGEVAKSS-XLIONFOSSA-N
MW465.59 g/mol
LogP2.58
Rot. Bonds15

About tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate

tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate (PubChem CID 155189480) has the molecular formula C24H39N3O6 and a molecular weight of 465.59 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
PubChem CID155189480
Molecular FormulaC24H39N3O6
Molecular Weight465.59 g/mol
Exact Mass465.28
IUPAC Nametert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
SMILESC[C@@H](OCc1ccc(CCCCOCC(N)=O)cc1)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H39N3O6/c1-17(20(12-13-21(25)28)27-23(30)33-24(2,3)4)32-15-19-10-8-18(9-11-19)7-5-6-14-31-16-22(26)29/h8-11,17,20H,5-7,12-16H2,1-4H3,(H2,25,28)(H2,26,29)(H,27,30)/t17-,20+/m1/s1
InChIKeyUMTUYXWGEVAKSS-XLIONFOSSA-N
XLogP2.58
TPSA142.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R,3S)-6-amino-6-oxo-2-[[4-[3-(2-oxopropoxy)propyl]phenyl]methoxy]hexan-3-yl]carbamate
CID 155189464
tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
CID 155189412
tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
CID 155188488
7-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]heptanoic acid
CID 155188553
2-[2-[2-[2-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]ethoxy]ethoxy]ethoxy]acetic acid
CID 155706965
tert-butyl N-[6-amino-2-[(4-bromophenyl)methoxy]-6-oxohexan-3-yl]carbamate
CID 155170324
2-[4-[[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]acetic acid
CID 155170267
(4S,5R)-4-amino-5-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]hexanamide
CID 155189839
5-[3-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]pentanoic acid
CID 155189661
methyl 4-[6-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]butanoate
CID 155189600
(E)-6-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]hex-5-enoic acid
CID 155170174
tert-butyl N-[(2R,3S)-6-amino-2-[(6-bromonaphthalen-2-yl)methoxy]-6-oxohexan-3-yl]carbamate
CID 155188907

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate (CID 155189480) is tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate is C[C@@H](OCc1ccc(CCCCOCC(N)=O)cc1)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate?
The InChIKey is UMTUYXWGEVAKSS-XLIONFOSSA-N. The full InChI is InChI=1S/C24H39N3O6/c1-17(20(12-13-21(25)28)27-23(30)33-24(2,3)4)32-15-19-10-8-18(9-11-19)7-5-6-14-31-16-22(26)29/h8-11,17,20H,5-7,12-16H2,1-4H3,(H2,25,28)(H2,26,29)(H,27,30)/t17-,20+/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate?
tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate has a molecular weight of 465.59 g/mol, XLogP of 2.58, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate is sourced from PubChem (CID 155189480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).