methyl (2S)-2-[3-[methoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinothioyl]propanoylamino]-4-methylpentanoate

C27H37N2O6PS — CID 72702109

IUPACmethyl (2S)-2-[3-[methoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinothioyl]propanoylamino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CCP(=S)(OC)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H37N2O6PS/c1-20(2)17-23(26(31)33-3)28-24(30)15-16-36(37,34-4)25(18-21-11-7-5-8-12-21)29-27(32)35-19-22-13-9-6-10-14-22/h5-14,20,23,25H,15-19H2,1-4H3,(H,28,30)(H,29,32)/t23-,25?,36?/m0/s1
InChIKeyMGGDEVFAQWYRJU-XRIKLCOASA-N
MW548.64 g/mol
LogP4.62
Rot. Bonds14

About methyl (2S)-2-[3-[methoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinothioyl]propanoylamino]-4-methylpentanoate

methyl (2S)-2-[3-[methoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinothioyl]propanoylamino]-4-methylpentanoate (PubChem CID 72702109) has the molecular formula C27H37N2O6PS and a molecular weight of 548.64 g/mol. Its IUPAC name is methyl (2S)-2-[3-[methoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinothioyl]propanoylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[methoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinothioyl]propanoylamino]-4-methylpentanoate
PubChem CID72702109
Molecular FormulaC27H37N2O6PS
Molecular Weight548.64 g/mol
Exact Mass548.21
IUPAC Namemethyl (2S)-2-[3-[methoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinothioyl]propanoylamino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CCP(=S)(OC)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H37N2O6PS/c1-20(2)17-23(26(31)33-3)28-24(30)15-16-36(37,34-4)25(18-21-11-7-5-8-12-21)29-27(32)35-19-22-13-9-6-10-14-22/h5-14,20,23,25H,15-19H2,1-4H3,(H,28,30)(H,29,32)/t23-,25?,36?/m0/s1
InChIKeyMGGDEVFAQWYRJU-XRIKLCOASA-N
XLogP4.62
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[3-[methoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinothioyl]propanoylamino]-4-methylpentanoate with MolForge

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Related Compounds

methyl (2S)-4-methyl-2-[[(5S)-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate
CID 11329162
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl 4-methyl-2-[[6-oxo-6-phenyl-4-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate
CID 123478644
(2S,3S)-2-amino-3-methylpentanoic acid;methyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 18659614
2-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxy-3-phenylpropanoic acid
CID 53360606
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
methyl (2S)-4-methyl-2-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxycarbamoyl]amino]pentanoate
CID 102224727
methyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-methylpropanoylamino)propanoate
CID 10555280
methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate
CID 561751
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-[(4S)-8-[[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamate
CID 158939822
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[methoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinothioyl]propanoylamino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[3-[methoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinothioyl]propanoylamino]-4-methylpentanoate (CID 72702109) is methyl (2S)-2-[3-[methoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinothioyl]propanoylamino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[3-[methoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinothioyl]propanoylamino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[3-[methoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinothioyl]propanoylamino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)CCP(=S)(OC)C(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-2-[3-[methoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinothioyl]propanoylamino]-4-methylpentanoate?
The InChIKey is MGGDEVFAQWYRJU-XRIKLCOASA-N. The full InChI is InChI=1S/C27H37N2O6PS/c1-20(2)17-23(26(31)33-3)28-24(30)15-16-36(37,34-4)25(18-21-11-7-5-8-12-21)29-27(32)35-19-22-13-9-6-10-14-22/h5-14,20,23,25H,15-19H2,1-4H3,(H,28,30)(H,29,32)/t23-,25?,36?/m0/s1.
What are the key properties of methyl (2S)-2-[3-[methoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinothioyl]propanoylamino]-4-methylpentanoate?
methyl (2S)-2-[3-[methoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinothioyl]propanoylamino]-4-methylpentanoate has a molecular weight of 548.64 g/mol, XLogP of 4.62, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[methoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinothioyl]propanoylamino]-4-methylpentanoate is sourced from PubChem (CID 72702109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).