methyl 10-[2-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]sulfanyloctadecanoate

C30H49NO5S — CID 127037938

IUPACmethyl 10-[2-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]sulfanyloctadecanoate
SMILESCCCCCCCCC(CCCCCCCCC(=O)OC)SCC(=O)N[C@H](C(=O)OC)c1ccccc1
InChIInChI=1S/C30H49NO5S/c1-4-5-6-7-10-16-21-26(22-17-11-8-9-12-18-23-28(33)35-2)37-24-27(32)31-29(30(34)36-3)25-19-14-13-15-20-25/h13-15,19-20,26,29H,4-12,16-18,21-24H2,1-3H3,(H,31,32)/t26?,29-/m0/s1
InChIKeyCZGCEDSBPRAIMX-BTMGADRYSA-N
MW535.79 g/mol
LogP7.16
Rot. Bonds22

About methyl 10-[2-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]sulfanyloctadecanoate

methyl 10-[2-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]sulfanyloctadecanoate (PubChem CID 127037938) has the molecular formula C30H49NO5S and a molecular weight of 535.79 g/mol. Its IUPAC name is methyl 10-[2-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]sulfanyloctadecanoate.

Molecular Properties

Compound Namemethyl 10-[2-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]sulfanyloctadecanoate
PubChem CID127037938
Molecular FormulaC30H49NO5S
Molecular Weight535.79 g/mol
Exact Mass535.33
IUPAC Namemethyl 10-[2-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]sulfanyloctadecanoate
SMILESCCCCCCCCC(CCCCCCCCC(=O)OC)SCC(=O)N[C@H](C(=O)OC)c1ccccc1
InChIInChI=1S/C30H49NO5S/c1-4-5-6-7-10-16-21-26(22-17-11-8-9-12-18-23-28(33)35-2)37-24-27(32)31-29(30(34)36-3)25-19-14-13-15-20-25/h13-15,19-20,26,29H,4-12,16-18,21-24H2,1-3H3,(H,31,32)/t26?,29-/m0/s1
InChIKeyCZGCEDSBPRAIMX-BTMGADRYSA-N
XLogP7.16
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.79
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 10-[2-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]sulfanyloctadecanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 10-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyloctadecanoate
CID 127037935
methyl 12-[[(2R)-2-(decanoylamino)-2-phenylacetyl]amino]dodecanoate
CID 71070107
methyl 7-amino-7-phenylheptanoate
CID 139616773
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
ethyl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoate
CID 62114406
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
methyl 8-methoxy-8-phenyloctanoate
CID 170851952
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
methyl 2-(5-aminohexanoylamino)-2-phenylacetate
CID 82851192
methyl 8-amino-7-phenyloctanoate
CID 10060632
methyl 2-(2-aminopentanoylamino)-2-phenylacetate
CID 62111189
methyl 2-(4-aminobutanoylamino)-2-phenylacetate;hydrochloride
CID 119280894

Frequently Asked Questions

What is the IUPAC name of methyl 10-[2-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]sulfanyloctadecanoate?
The IUPAC name of methyl 10-[2-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]sulfanyloctadecanoate (CID 127037938) is methyl 10-[2-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]sulfanyloctadecanoate.
What is the SMILES notation for methyl 10-[2-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]sulfanyloctadecanoate?
The canonical SMILES for methyl 10-[2-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]sulfanyloctadecanoate is CCCCCCCCC(CCCCCCCCC(=O)OC)SCC(=O)N[C@H](C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 10-[2-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]sulfanyloctadecanoate?
The InChIKey is CZGCEDSBPRAIMX-BTMGADRYSA-N. The full InChI is InChI=1S/C30H49NO5S/c1-4-5-6-7-10-16-21-26(22-17-11-8-9-12-18-23-28(33)35-2)37-24-27(32)31-29(30(34)36-3)25-19-14-13-15-20-25/h13-15,19-20,26,29H,4-12,16-18,21-24H2,1-3H3,(H,31,32)/t26?,29-/m0/s1.
What are the key properties of methyl 10-[2-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]sulfanyloctadecanoate?
methyl 10-[2-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]sulfanyloctadecanoate has a molecular weight of 535.79 g/mol, XLogP of 7.16, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-[2-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]sulfanyloctadecanoate is sourced from PubChem (CID 127037938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).