benzyl (2S)-3-[(5R)-1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-5-yl]-2-(phenylmethoxycarbonylamino)propanoate

C24H27N3O5S — CID 10972724

IUPACbenzyl (2S)-3-[(5R)-1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-5-yl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCN1C[C@@H](C[C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)N(C)C1=S
InChIInChI=1S/C24H27N3O5S/c1-26-14-19(21(28)27(2)24(26)33)13-20(22(29)31-15-17-9-5-3-6-10-17)25-23(30)32-16-18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3,(H,25,30)/t19-,20+/m1/s1
InChIKeyGIJUGUWOWDNGGW-UXHICEINSA-N
MW469.56 g/mol
LogP2.72
Rot. Bonds8

About benzyl (2S)-3-[(5R)-1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-5-yl]-2-(phenylmethoxycarbonylamino)propanoate

benzyl (2S)-3-[(5R)-1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-5-yl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 10972724) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is benzyl (2S)-3-[(5R)-1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-5-yl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-[(5R)-1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-5-yl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID10972724
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Namebenzyl (2S)-3-[(5R)-1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-5-yl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCN1C[C@@H](C[C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)N(C)C1=S
InChIInChI=1S/C24H27N3O5S/c1-26-14-19(21(28)27(2)24(26)33)13-20(22(29)31-15-17-9-5-3-6-10-17)25-23(30)32-16-18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3,(H,25,30)/t19-,20+/m1/s1
InChIKeyGIJUGUWOWDNGGW-UXHICEINSA-N
XLogP2.72
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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benzyl (2S)-5-(cyclopropylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
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(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
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CID 11256738
3-(4-ethylmorpholin-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103717728
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675
methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
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CID 18788291
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CID 126007491

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[(5R)-1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-5-yl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of benzyl (2S)-3-[(5R)-1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-5-yl]-2-(phenylmethoxycarbonylamino)propanoate (CID 10972724) is benzyl (2S)-3-[(5R)-1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-5-yl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for benzyl (2S)-3-[(5R)-1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-5-yl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for benzyl (2S)-3-[(5R)-1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-5-yl]-2-(phenylmethoxycarbonylamino)propanoate is CN1C[C@@H](C[C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C(=O)N(C)C1=S.
What is the InChIKey of benzyl (2S)-3-[(5R)-1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-5-yl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is GIJUGUWOWDNGGW-UXHICEINSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-26-14-19(21(28)27(2)24(26)33)13-20(22(29)31-15-17-9-5-3-6-10-17)25-23(30)32-16-18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3,(H,25,30)/t19-,20+/m1/s1.
What are the key properties of benzyl (2S)-3-[(5R)-1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-5-yl]-2-(phenylmethoxycarbonylamino)propanoate?
benzyl (2S)-3-[(5R)-1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-5-yl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 469.56 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-[(5R)-1,3-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-5-yl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 10972724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).