methyl (2S)-4-hexylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate

C19H29NO5S — CID 101477331

IUPACmethyl (2S)-4-hexylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCCCCCCS(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C19H29NO5S/c1-3-4-5-9-13-26(23)14-12-17(18(21)24-2)20-19(22)25-15-16-10-7-6-8-11-16/h6-8,10-11,17H,3-5,9,12-15H2,1-2H3,(H,20,22)/t17-,26?/m0/s1
InChIKeyOMIIQMPYFAZSES-WFFHQLTOSA-N
MW383.51 g/mol
LogP3.17
Rot. Bonds12

About methyl (2S)-4-hexylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate

methyl (2S)-4-hexylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 101477331) has the molecular formula C19H29NO5S and a molecular weight of 383.51 g/mol. Its IUPAC name is methyl (2S)-4-hexylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-hexylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID101477331
Molecular FormulaC19H29NO5S
Molecular Weight383.51 g/mol
Exact Mass383.18
IUPAC Namemethyl (2S)-4-hexylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCCCCCCS(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C19H29NO5S/c1-3-4-5-9-13-26(23)14-12-17(18(21)24-2)20-19(22)25-15-16-10-7-6-8-11-16/h6-8,10-11,17H,3-5,9,12-15H2,1-2H3,(H,20,22)/t17-,26?/m0/s1
InChIKeyOMIIQMPYFAZSES-WFFHQLTOSA-N
XLogP3.17
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate
CID 13247012
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
undecyl 2-(phenylmethoxycarbonylamino)pentanoate
CID 91723840
methyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 3679515
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)heptanoate
CID 69211112
benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate
CID 10781916
methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400
methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 89131387
methyl (2R)-6-oxo-2-(phenylmethoxycarbonylamino)hexanoate
CID 11426371
7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate
CID 12045550

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-hexylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (2S)-4-hexylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate (CID 101477331) is methyl (2S)-4-hexylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (2S)-4-hexylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (2S)-4-hexylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate is CCCCCCS(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-4-hexylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is OMIIQMPYFAZSES-WFFHQLTOSA-N. The full InChI is InChI=1S/C19H29NO5S/c1-3-4-5-9-13-26(23)14-12-17(18(21)24-2)20-19(22)25-15-16-10-7-6-8-11-16/h6-8,10-11,17H,3-5,9,12-15H2,1-2H3,(H,20,22)/t17-,26?/m0/s1.
What are the key properties of methyl (2S)-4-hexylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate?
methyl (2S)-4-hexylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 383.51 g/mol, XLogP of 3.17, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-hexylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 101477331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).