tert-butyl 3-[2-[2-[2-[(5S)-4-oxo-5,9-bis(phenylmethoxycarbonylamino)nonoxy]ethoxy]ethoxy]ethoxy]propanoate

C38H56N2O11 — CID 158029388

IUPACtert-butyl 3-[2-[2-[2-[(5S)-4-oxo-5,9-bis(phenylmethoxycarbonylamino)nonoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCOCCOCCCC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C38H56N2O11/c1-38(2,3)51-35(42)19-22-46-24-26-48-28-27-47-25-23-45-21-12-18-34(41)33(40-37(44)50-30-32-15-8-5-9-16-32)17-10-11-20-39-36(43)49-29-31-13-6-4-7-14-31/h4-9,13-16,33H,10-12,17-30H2,1-3H3,(H,39,43)(H,40,44)/t33-/m0/s1
InChIKeyMSEDVRPAHGANKT-XIFFEERXSA-N
MW716.87 g/mol
LogP5.53
Rot. Bonds27

About tert-butyl 3-[2-[2-[2-[(5S)-4-oxo-5,9-bis(phenylmethoxycarbonylamino)nonoxy]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[(5S)-4-oxo-5,9-bis(phenylmethoxycarbonylamino)nonoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 158029388) has the molecular formula C38H56N2O11 and a molecular weight of 716.87 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[(5S)-4-oxo-5,9-bis(phenylmethoxycarbonylamino)nonoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[2-[(5S)-4-oxo-5,9-bis(phenylmethoxycarbonylamino)nonoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID158029388
Molecular FormulaC38H56N2O11
Molecular Weight716.87 g/mol
Exact Mass716.39
IUPAC Nametert-butyl 3-[2-[2-[2-[(5S)-4-oxo-5,9-bis(phenylmethoxycarbonylamino)nonoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCOCCOCCCC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C38H56N2O11/c1-38(2,3)51-35(42)19-22-46-24-26-48-28-27-47-25-23-45-21-12-18-34(41)33(40-37(44)50-30-32-15-8-5-9-16-32)17-10-11-20-39-36(43)49-29-31-13-6-4-7-14-31/h4-9,13-16,33H,10-12,17-30H2,1-3H3,(H,39,43)(H,40,44)/t33-/m0/s1
InChIKeyMSEDVRPAHGANKT-XIFFEERXSA-N
XLogP5.53
TPSA156.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.87
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 171762661
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]pentanedioate;sulfane
CID 165064031
benzyl (3R)-3-[[(5S)-5-[[(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoyl]amino]-9-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]-6-oxononyl]carbamoyl]pentanoate
CID 159527031
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
benzyl N-[(2S)-1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 166915980
benzyl N-[(5S,8R)-8-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-6-oxo-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate
CID 158868842
tert-butyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 71275618
tert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate
CID 169158651
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
8-O-tert-butyl 1-O-methyl (2S)-2-(phenylmethoxycarbonylamino)octanedioate
CID 67268416

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-[(5S)-4-oxo-5,9-bis(phenylmethoxycarbonylamino)nonoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[2-[2-[(5S)-4-oxo-5,9-bis(phenylmethoxycarbonylamino)nonoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 158029388) is tert-butyl 3-[2-[2-[2-[(5S)-4-oxo-5,9-bis(phenylmethoxycarbonylamino)nonoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[2-[2-[(5S)-4-oxo-5,9-bis(phenylmethoxycarbonylamino)nonoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[2-[2-[(5S)-4-oxo-5,9-bis(phenylmethoxycarbonylamino)nonoxy]ethoxy]ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCOCCOCCOCCCC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 3-[2-[2-[2-[(5S)-4-oxo-5,9-bis(phenylmethoxycarbonylamino)nonoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is MSEDVRPAHGANKT-XIFFEERXSA-N. The full InChI is InChI=1S/C38H56N2O11/c1-38(2,3)51-35(42)19-22-46-24-26-48-28-27-47-25-23-45-21-12-18-34(41)33(40-37(44)50-30-32-15-8-5-9-16-32)17-10-11-20-39-36(43)49-29-31-13-6-4-7-14-31/h4-9,13-16,33H,10-12,17-30H2,1-3H3,(H,39,43)(H,40,44)/t33-/m0/s1.
What are the key properties of tert-butyl 3-[2-[2-[2-[(5S)-4-oxo-5,9-bis(phenylmethoxycarbonylamino)nonoxy]ethoxy]ethoxy]ethoxy]propanoate?
tert-butyl 3-[2-[2-[2-[(5S)-4-oxo-5,9-bis(phenylmethoxycarbonylamino)nonoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 716.87 g/mol, XLogP of 5.53, 27 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-[2-[(5S)-4-oxo-5,9-bis(phenylmethoxycarbonylamino)nonoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 158029388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).