benzyl N-[2-[(2R)-3-hydroxy-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylethyl]carbamate

C19H30N2O6S — CID 59111881

IUPACbenzyl N-[2-[(2R)-3-hydroxy-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylethyl]carbamate
SMILESCOC(O)[C@H](CSCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O6S/c1-19(2,3)27-18(24)21-15(16(22)25-4)13-28-11-10-20-17(23)26-12-14-8-6-5-7-9-14/h5-9,15-16,22H,10-13H2,1-4H3,(H,20,23)(H,21,24)/t15-,16?/m0/s1
InChIKeyJHWNNQXAKLTCRQ-VYRBHSGPSA-N
MW414.52 g/mol
LogP2.50
Rot. Bonds10

About benzyl N-[2-[(2R)-3-hydroxy-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylethyl]carbamate

benzyl N-[2-[(2R)-3-hydroxy-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylethyl]carbamate (PubChem CID 59111881) has the molecular formula C19H30N2O6S and a molecular weight of 414.52 g/mol. Its IUPAC name is benzyl N-[2-[(2R)-3-hydroxy-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(2R)-3-hydroxy-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylethyl]carbamate
PubChem CID59111881
Molecular FormulaC19H30N2O6S
Molecular Weight414.52 g/mol
Exact Mass414.18
IUPAC Namebenzyl N-[2-[(2R)-3-hydroxy-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylethyl]carbamate
SMILESCOC(O)[C@H](CSCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O6S/c1-19(2,3)27-18(24)21-15(16(22)25-4)13-28-11-10-20-17(23)26-12-14-8-6-5-7-9-14/h5-9,15-16,22H,10-13H2,1-4H3,(H,20,23)(H,21,24)/t15-,16?/m0/s1
InChIKeyJHWNNQXAKLTCRQ-VYRBHSGPSA-N
XLogP2.50
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
benzyl (2R)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 154640258
2-(phenylmethoxycarbonylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156835535
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
benzyl N-[(5S,6S)-6,7-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]carbamate
CID 10548778
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
methyl (2R,3R,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-7-(phenylmethoxycarbonylamino)heptanoate
CID 11977014
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
benzyl N-[(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 118181204
(2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]propanoic acid
CID 67320592
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(2R)-3-hydroxy-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylethyl]carbamate?
The IUPAC name of benzyl N-[2-[(2R)-3-hydroxy-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylethyl]carbamate (CID 59111881) is benzyl N-[2-[(2R)-3-hydroxy-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(2R)-3-hydroxy-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylethyl]carbamate?
The canonical SMILES for benzyl N-[2-[(2R)-3-hydroxy-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylethyl]carbamate is COC(O)[C@H](CSCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of benzyl N-[2-[(2R)-3-hydroxy-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylethyl]carbamate?
The InChIKey is JHWNNQXAKLTCRQ-VYRBHSGPSA-N. The full InChI is InChI=1S/C19H30N2O6S/c1-19(2,3)27-18(24)21-15(16(22)25-4)13-28-11-10-20-17(23)26-12-14-8-6-5-7-9-14/h5-9,15-16,22H,10-13H2,1-4H3,(H,20,23)(H,21,24)/t15-,16?/m0/s1.
What are the key properties of benzyl N-[2-[(2R)-3-hydroxy-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylethyl]carbamate?
benzyl N-[2-[(2R)-3-hydroxy-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylethyl]carbamate has a molecular weight of 414.52 g/mol, XLogP of 2.50, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(2R)-3-hydroxy-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylethyl]carbamate is sourced from PubChem (CID 59111881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).