benzyl (3S)-4-(2-decoxyethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C28H46N2O6 — CID 54451932

IUPACbenzyl (3S)-4-(2-decoxyethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCCCCCCCCCCOCCNC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H46N2O6/c1-5-6-7-8-9-10-11-15-19-34-20-18-29-26(32)24(30-27(33)36-28(2,3)4)21-25(31)35-22-23-16-13-12-14-17-23/h12-14,16-17,24H,5-11,15,18-22H2,1-4H3,(H,29,32)(H,30,33)/t24-/m0/s1
InChIKeyWVOAOJSIXRKCJM-DEOSSOPVSA-N
MW506.68 g/mol
LogP5.29
Rot. Bonds18

About benzyl (3S)-4-(2-decoxyethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

benzyl (3S)-4-(2-decoxyethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 54451932) has the molecular formula C28H46N2O6 and a molecular weight of 506.68 g/mol. Its IUPAC name is benzyl (3S)-4-(2-decoxyethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-4-(2-decoxyethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID54451932
Molecular FormulaC28H46N2O6
Molecular Weight506.68 g/mol
Exact Mass506.34
IUPAC Namebenzyl (3S)-4-(2-decoxyethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCCCCCCCCCCOCCNC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H46N2O6/c1-5-6-7-8-9-10-11-15-19-34-20-18-29-26(32)24(30-27(33)36-28(2,3)4)21-25(31)35-22-23-16-13-12-14-17-23/h12-14,16-17,24H,5-11,15,18-22H2,1-4H3,(H,29,32)(H,30,33)/t24-/m0/s1
InChIKeyWVOAOJSIXRKCJM-DEOSSOPVSA-N
XLogP5.29
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
methyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 129175426
6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 54104657
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 123530299
benzyl (2R)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 154640258
benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
CID 148549333
benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 14752839
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 10088509

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-(2-decoxyethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of benzyl (3S)-4-(2-decoxyethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 54451932) is benzyl (3S)-4-(2-decoxyethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for benzyl (3S)-4-(2-decoxyethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for benzyl (3S)-4-(2-decoxyethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is CCCCCCCCCCOCCNC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of benzyl (3S)-4-(2-decoxyethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is WVOAOJSIXRKCJM-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H46N2O6/c1-5-6-7-8-9-10-11-15-19-34-20-18-29-26(32)24(30-27(33)36-28(2,3)4)21-25(31)35-22-23-16-13-12-14-17-23/h12-14,16-17,24H,5-11,15,18-22H2,1-4H3,(H,29,32)(H,30,33)/t24-/m0/s1.
What are the key properties of benzyl (3S)-4-(2-decoxyethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
benzyl (3S)-4-(2-decoxyethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 506.68 g/mol, XLogP of 5.29, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-(2-decoxyethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 54451932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).