benzyl (2R)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C34H58N2O6S — CID 154640258

IUPACbenzyl (2R)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)NCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C34H58N2O6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-40-32(38)35-24-26-43-28-30(36-33(39)42-34(2,3)4)31(37)41-27-29-22-19-18-20-23-29/h18-20,22-23,30H,5-17,21,24-28H2,1-4H3,(H,35,38)(H,36,39)/t30-/m0/s1
InChIKeyAXXCMNDKQWCOJK-PMERELPUSA-N
MW622.91 g/mol
LogP8.56
Rot. Bonds24

About benzyl (2R)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

benzyl (2R)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 154640258) has the molecular formula C34H58N2O6S and a molecular weight of 622.91 g/mol. Its IUPAC name is benzyl (2R)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID154640258
Molecular FormulaC34H58N2O6S
Molecular Weight622.91 g/mol
Exact Mass622.40
IUPAC Namebenzyl (2R)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)NCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C34H58N2O6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-40-32(38)35-24-26-43-28-30(36-33(39)42-34(2,3)4)31(37)41-27-29-22-19-18-20-23-29/h18-20,22-23,30H,5-17,21,24-28H2,1-4H3,(H,35,38)(H,36,39)/t30-/m0/s1
InChIKeyAXXCMNDKQWCOJK-PMERELPUSA-N
XLogP8.56
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.91
LogP ≤ 58.56
H-Bond Donors ≤ 52
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

benzyl 3-[2-(hexadecylcarbamoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175041987
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 54104657
3-O-benzyl 1-O-[3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 177453418
tert-butyl 3-[(2S)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate
CID 71294376
benzyl (3S)-4-(2-decoxyethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 54451932
benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate
CID 11193138
benzyl N-[2-[(2R)-3-hydroxy-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylethyl]carbamate
CID 59111881
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of benzyl (2R)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 154640258) is benzyl (2R)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for benzyl (2R)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for benzyl (2R)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCCCCCCCCCCCCCCCOC(=O)NCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is AXXCMNDKQWCOJK-PMERELPUSA-N. The full InChI is InChI=1S/C34H58N2O6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-40-32(38)35-24-26-43-28-30(36-33(39)42-34(2,3)4)31(37)41-27-29-22-19-18-20-23-29/h18-20,22-23,30H,5-17,21,24-28H2,1-4H3,(H,35,38)(H,36,39)/t30-/m0/s1.
What are the key properties of benzyl (2R)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
benzyl (2R)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 622.91 g/mol, XLogP of 8.56, 24 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 154640258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).