6-O-tert-butyl 1-O-(4-methoxynaphthalen-2-yl) (2S)-5-amino-2-(benzylamino)hexanedioate

C28H34N2O5 — CID 149437573

IUPAC6-O-tert-butyl 1-O-(4-methoxynaphthalen-2-yl) (2S)-5-amino-2-(benzylamino)hexanedioate
SMILESCOc1cc(OC(=O)[C@H](CCC(N)C(=O)OC(C)(C)C)NCc2ccccc2)cc2ccccc12
InChIInChI=1S/C28H34N2O5/c1-28(2,3)35-26(31)23(29)14-15-24(30-18-19-10-6-5-7-11-19)27(32)34-21-16-20-12-8-9-13-22(20)25(17-21)33-4/h5-13,16-17,23-24,30H,14-15,18,29H2,1-4H3/t23?,24-/m0/s1
InChIKeyGULTVYMMHDHMMH-CGAIIQECSA-N
MW478.59 g/mol
LogP4.36
Rot. Bonds10

About 6-O-tert-butyl 1-O-(4-methoxynaphthalen-2-yl) (2S)-5-amino-2-(benzylamino)hexanedioate

6-O-tert-butyl 1-O-(4-methoxynaphthalen-2-yl) (2S)-5-amino-2-(benzylamino)hexanedioate (PubChem CID 149437573) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is 6-O-tert-butyl 1-O-(4-methoxynaphthalen-2-yl) (2S)-5-amino-2-(benzylamino)hexanedioate.

Molecular Properties

Compound Name6-O-tert-butyl 1-O-(4-methoxynaphthalen-2-yl) (2S)-5-amino-2-(benzylamino)hexanedioate
PubChem CID149437573
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name6-O-tert-butyl 1-O-(4-methoxynaphthalen-2-yl) (2S)-5-amino-2-(benzylamino)hexanedioate
SMILESCOc1cc(OC(=O)[C@H](CCC(N)C(=O)OC(C)(C)C)NCc2ccccc2)cc2ccccc12
InChIInChI=1S/C28H34N2O5/c1-28(2,3)35-26(31)23(29)14-15-24(30-18-19-10-6-5-7-11-19)27(32)34-21-16-20-12-8-9-13-22(20)25(17-21)33-4/h5-13,16-17,23-24,30H,14-15,18,29H2,1-4H3/t23?,24-/m0/s1
InChIKeyGULTVYMMHDHMMH-CGAIIQECSA-N
XLogP4.36
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 6-O-quinolin-3-yl (5S)-2-amino-5-(methylamino)hexanedioate
CID 149437582
tert-butyl 2-(benzylamino)decanoate
CID 162010682
ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-(4-methoxynaphthalen-2-yl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155588226
tert-butyl (5S)-2-amino-5-(methylamino)-6-(naphthalen-2-ylamino)-6-oxohexanoate
CID 149437578
(4-methoxynaphthalen-2-yl) (2S)-2,5-diamino-2-methylpentanoate;2,2,2-trifluoroacetic acid
CID 158277628
tert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate
CID 165073199
tert-butyl 4-amino-5-(benzylamino)-5-oxopentanoate
CID 67334815
benzyl (5S)-2,6-diamino-5-(benzylamino)-6-oxohexanoate
CID 54161606
tert-butyl N-[4-amino-3-(benzylamino)-4-oxobutyl]carbamate
CID 102730645
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 178183360
2-[[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methylamino]-3-phenylpropanoic acid
CID 174545133
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 1-O-(4-methoxynaphthalen-2-yl) (2S)-5-amino-2-(benzylamino)hexanedioate?
The IUPAC name of 6-O-tert-butyl 1-O-(4-methoxynaphthalen-2-yl) (2S)-5-amino-2-(benzylamino)hexanedioate (CID 149437573) is 6-O-tert-butyl 1-O-(4-methoxynaphthalen-2-yl) (2S)-5-amino-2-(benzylamino)hexanedioate.
What is the SMILES notation for 6-O-tert-butyl 1-O-(4-methoxynaphthalen-2-yl) (2S)-5-amino-2-(benzylamino)hexanedioate?
The canonical SMILES for 6-O-tert-butyl 1-O-(4-methoxynaphthalen-2-yl) (2S)-5-amino-2-(benzylamino)hexanedioate is COc1cc(OC(=O)[C@H](CCC(N)C(=O)OC(C)(C)C)NCc2ccccc2)cc2ccccc12.
What is the InChIKey of 6-O-tert-butyl 1-O-(4-methoxynaphthalen-2-yl) (2S)-5-amino-2-(benzylamino)hexanedioate?
The InChIKey is GULTVYMMHDHMMH-CGAIIQECSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-28(2,3)35-26(31)23(29)14-15-24(30-18-19-10-6-5-7-11-19)27(32)34-21-16-20-12-8-9-13-22(20)25(17-21)33-4/h5-13,16-17,23-24,30H,14-15,18,29H2,1-4H3/t23?,24-/m0/s1.
What are the key properties of 6-O-tert-butyl 1-O-(4-methoxynaphthalen-2-yl) (2S)-5-amino-2-(benzylamino)hexanedioate?
6-O-tert-butyl 1-O-(4-methoxynaphthalen-2-yl) (2S)-5-amino-2-(benzylamino)hexanedioate has a molecular weight of 478.59 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 1-O-(4-methoxynaphthalen-2-yl) (2S)-5-amino-2-(benzylamino)hexanedioate is sourced from PubChem (CID 149437573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).