benzyl (2S,4Z)-2-(dodecanoylamino)-4-phenyl-4-phenylmethoxycarbonyliminobutanoate

C37H46N2O5 — CID 135054545

IUPACbenzyl (2S,4Z)-2-(dodecanoylamino)-4-phenyl-4-phenylmethoxycarbonyliminobutanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](C/C(=N/C(=O)OCc1ccccc1)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C37H46N2O5/c1-2-3-4-5-6-7-8-9-19-26-35(40)38-34(36(41)43-28-30-20-13-10-14-21-30)27-33(32-24-17-12-18-25-32)39-37(42)44-29-31-22-15-11-16-23-31/h10-18,20-25,34H,2-9,19,26-29H2,1H3,(H,38,40)/b39-33-/t34-/m0/s1
InChIKeyNYUPXUSLGZGWBP-FCTGDNGNSA-N
MW598.78 g/mol
LogP8.35
Rot. Bonds19

About benzyl (2S,4Z)-2-(dodecanoylamino)-4-phenyl-4-phenylmethoxycarbonyliminobutanoate

benzyl (2S,4Z)-2-(dodecanoylamino)-4-phenyl-4-phenylmethoxycarbonyliminobutanoate (PubChem CID 135054545) has the molecular formula C37H46N2O5 and a molecular weight of 598.78 g/mol. Its IUPAC name is benzyl (2S,4Z)-2-(dodecanoylamino)-4-phenyl-4-phenylmethoxycarbonyliminobutanoate.

Molecular Properties

Compound Namebenzyl (2S,4Z)-2-(dodecanoylamino)-4-phenyl-4-phenylmethoxycarbonyliminobutanoate
PubChem CID135054545
Molecular FormulaC37H46N2O5
Molecular Weight598.78 g/mol
Exact Mass598.34
IUPAC Namebenzyl (2S,4Z)-2-(dodecanoylamino)-4-phenyl-4-phenylmethoxycarbonyliminobutanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](C/C(=N/C(=O)OCc1ccccc1)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C37H46N2O5/c1-2-3-4-5-6-7-8-9-19-26-35(40)38-34(36(41)43-28-30-20-13-10-14-21-30)27-33(32-24-17-12-18-25-32)39-37(42)44-29-31-22-15-11-16-23-31/h10-18,20-25,34H,2-9,19,26-29H2,1H3,(H,38,40)/b39-33-/t34-/m0/s1
InChIKeyNYUPXUSLGZGWBP-FCTGDNGNSA-N
XLogP8.35
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.78
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764013
benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139764089
benzyl 6-amino-2-(hexanoylamino)hexanoate
CID 174928987
10-[[(2S)-4-[[(2S)-1,4-bis(hexadecylamino)-1,4-dioxobutan-2-yl]amino]-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-10-oxodecanoic acid
CID 100970161
ethyl (4Z)-2-hydroxy-4-phenyl-4-phenylmethoxycarbonyliminobutanoate
CID 58839402
benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
CID 148549333
tetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate
CID 156633534
[(2S)-3-oxo-3-phenylmethoxy-2-[[2-(tetradecanoylamino)acetyl]amino]propyl] hexadecanoate
CID 10101246
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
benzyl (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoate
CID 118668585

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4Z)-2-(dodecanoylamino)-4-phenyl-4-phenylmethoxycarbonyliminobutanoate?
The IUPAC name of benzyl (2S,4Z)-2-(dodecanoylamino)-4-phenyl-4-phenylmethoxycarbonyliminobutanoate (CID 135054545) is benzyl (2S,4Z)-2-(dodecanoylamino)-4-phenyl-4-phenylmethoxycarbonyliminobutanoate.
What is the SMILES notation for benzyl (2S,4Z)-2-(dodecanoylamino)-4-phenyl-4-phenylmethoxycarbonyliminobutanoate?
The canonical SMILES for benzyl (2S,4Z)-2-(dodecanoylamino)-4-phenyl-4-phenylmethoxycarbonyliminobutanoate is CCCCCCCCCCCC(=O)N[C@@H](C/C(=N/C(=O)OCc1ccccc1)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4Z)-2-(dodecanoylamino)-4-phenyl-4-phenylmethoxycarbonyliminobutanoate?
The InChIKey is NYUPXUSLGZGWBP-FCTGDNGNSA-N. The full InChI is InChI=1S/C37H46N2O5/c1-2-3-4-5-6-7-8-9-19-26-35(40)38-34(36(41)43-28-30-20-13-10-14-21-30)27-33(32-24-17-12-18-25-32)39-37(42)44-29-31-22-15-11-16-23-31/h10-18,20-25,34H,2-9,19,26-29H2,1H3,(H,38,40)/b39-33-/t34-/m0/s1.
What are the key properties of benzyl (2S,4Z)-2-(dodecanoylamino)-4-phenyl-4-phenylmethoxycarbonyliminobutanoate?
benzyl (2S,4Z)-2-(dodecanoylamino)-4-phenyl-4-phenylmethoxycarbonyliminobutanoate has a molecular weight of 598.78 g/mol, XLogP of 8.35, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4Z)-2-(dodecanoylamino)-4-phenyl-4-phenylmethoxycarbonyliminobutanoate is sourced from PubChem (CID 135054545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).