1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate

C37H53NO7 — CID 163282836

IUPAC1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C37H53NO7/c1-37(2,3)45-35(41)27-26-32(36(42)44-29-31-22-16-13-17-23-31)38-33(39)24-18-10-8-6-4-5-7-9-11-19-25-34(40)43-28-30-20-14-12-15-21-30/h12-17,20-23,32H,4-11,18-19,24-29H2,1-3H3,(H,38,39)/t32-/m0/s1
InChIKeyCQYDAJGHKJMBHB-YTTGMZPUSA-N
MW623.83 g/mol
LogP7.76
Rot. Bonds22

About 1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate

1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate (PubChem CID 163282836) has the molecular formula C37H53NO7 and a molecular weight of 623.83 g/mol. Its IUPAC name is 1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate.

Molecular Properties

Compound Name1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate
PubChem CID163282836
Molecular FormulaC37H53NO7
Molecular Weight623.83 g/mol
Exact Mass623.38
IUPAC Name1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C37H53NO7/c1-37(2,3)45-35(41)27-26-32(36(42)44-29-31-22-16-13-17-23-31)38-33(39)24-18-10-8-6-4-5-7-9-11-19-25-34(40)43-28-30-20-14-12-15-21-30/h12-17,20-23,32H,4-11,18-19,24-29H2,1-3H3,(H,38,39)/t32-/m0/s1
InChIKeyCQYDAJGHKJMBHB-YTTGMZPUSA-N
XLogP7.76
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.83
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
benzyl 12-[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propan-2-ylamino]-12-oxododecanoate
CID 142489228
benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate
CID 172500735
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307
5-O-benzyl 1-O-tert-butyl 2-[3-[2-[2-[2-[2-[[1-hydroxy-16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioate
CID 163708801
5-O-benzyl 1-O-tert-butyl 2-[10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoylamino]pentanedioate
CID 59687925
(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[[2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetyl]amino]pentanoyl]amino]pentanedioic acid
CID 156535342
5-O-benzyl 1-O-tert-butyl (2S)-2-[12-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]dodecanoylamino]pentanedioate;4-(12-methoxy-12-oxododecyl)benzoic acid
CID 162057260
tert-butyl 19-[[(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-19-oxononadecanoate
CID 141489252
tert-butyl 18-[[(2S)-5-[[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]amino]-5-hydroxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-18-oxooctadecanoate
CID 134383913
8-O-tert-butyl 1-O-methyl (2S)-2-(phenylmethoxycarbonylamino)octanedioate
CID 67268416

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate?
The IUPAC name of 1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate (CID 163282836) is 1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate.
What is the SMILES notation for 1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate?
The canonical SMILES for 1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate?
The InChIKey is CQYDAJGHKJMBHB-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H53NO7/c1-37(2,3)45-35(41)27-26-32(36(42)44-29-31-22-16-13-17-23-31)38-33(39)24-18-10-8-6-4-5-7-9-11-19-25-34(40)43-28-30-20-14-12-15-21-30/h12-17,20-23,32H,4-11,18-19,24-29H2,1-3H3,(H,38,39)/t32-/m0/s1.
What are the key properties of 1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate?
1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate has a molecular weight of 623.83 g/mol, XLogP of 7.76, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate is sourced from PubChem (CID 163282836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).