methyl 4-[6-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]butanoate

C27H38N2O6 — CID 155189600

IUPACmethyl 4-[6-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]butanoate
SMILESCOC(=O)CCCc1ccc2cc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)ccc2c1
InChIInChI=1S/C27H38N2O6/c1-18(23(13-14-24(28)30)29-26(32)35-27(2,3)4)34-17-20-10-12-21-15-19(9-11-22(21)16-20)7-6-8-25(31)33-5/h9-12,15-16,18,23H,6-8,13-14,17H2,1-5H3,(H2,28,30)(H,29,32)/t18-,23+/m1/s1
InChIKeyRXPWCYAYWULTEP-JPYJTQIMSA-N
MW486.61 g/mol
LogP4.40
Rot. Bonds12

About methyl 4-[6-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]butanoate

methyl 4-[6-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]butanoate (PubChem CID 155189600) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is methyl 4-[6-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[6-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]butanoate
PubChem CID155189600
Molecular FormulaC27H38N2O6
Molecular Weight486.61 g/mol
Exact Mass486.27
IUPAC Namemethyl 4-[6-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]butanoate
SMILESCOC(=O)CCCc1ccc2cc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)ccc2c1
InChIInChI=1S/C27H38N2O6/c1-18(23(13-14-24(28)30)29-26(32)35-27(2,3)4)34-17-20-10-12-21-15-19(9-11-22(21)16-20)7-6-8-25(31)33-5/h9-12,15-16,18,23H,6-8,13-14,17H2,1-5H3,(H2,28,30)(H,29,32)/t18-,23+/m1/s1
InChIKeyRXPWCYAYWULTEP-JPYJTQIMSA-N
XLogP4.40
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[6-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R,3S)-6-amino-2-[(6-bromonaphthalen-2-yl)methoxy]-6-oxohexan-3-yl]carbamate
CID 155188907
5-[3-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]pentanoic acid
CID 155189661
7-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]heptanoic acid
CID 155188553
tert-butyl N-[6-amino-2-[(4-bromophenyl)methoxy]-6-oxohexan-3-yl]carbamate
CID 155170324
tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
CID 155189480
2-[4-[[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]acetic acid
CID 155170267
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
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
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
(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)-2-[(4-bromophenyl)methoxy]-6-(methylamino)-6-oxohexan-3-yl]carbamate
CID 155189576

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]butanoate?
The IUPAC name of methyl 4-[6-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]butanoate (CID 155189600) is methyl 4-[6-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]butanoate.
What is the SMILES notation for methyl 4-[6-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]butanoate?
The canonical SMILES for methyl 4-[6-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]butanoate is COC(=O)CCCc1ccc2cc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)ccc2c1.
What is the InChIKey of methyl 4-[6-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]butanoate?
The InChIKey is RXPWCYAYWULTEP-JPYJTQIMSA-N. The full InChI is InChI=1S/C27H38N2O6/c1-18(23(13-14-24(28)30)29-26(32)35-27(2,3)4)34-17-20-10-12-21-15-19(9-11-22(21)16-20)7-6-8-25(31)33-5/h9-12,15-16,18,23H,6-8,13-14,17H2,1-5H3,(H2,28,30)(H,29,32)/t18-,23+/m1/s1.
What are the key properties of methyl 4-[6-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]butanoate?
methyl 4-[6-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]butanoate has a molecular weight of 486.61 g/mol, XLogP of 4.40, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]butanoate is sourced from PubChem (CID 155189600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).