methyl (2R)-3-benzylsulfanyl-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate

C19H28N2O6S — CID 59050284

IUPACmethyl (2R)-3-benzylsulfanyl-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate
SMILESCOC(=O)[C@H](CSCc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO
InChIInChI=1S/C19H28N2O6S/c1-12(2)9-14(16(22)18(24)21-26)17(23)20-15(19(25)27-3)11-28-10-13-7-5-4-6-8-13/h4-8,12,14-16,22,26H,9-11H2,1-3H3,(H,20,23)(H,21,24)/t14-,15+,16+/m1/s1
InChIKeyCHQPIPGQDKJYSK-PMPSAXMXSA-N
MW412.51 g/mol
LogP1.11
Rot. Bonds11

About methyl (2R)-3-benzylsulfanyl-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate

methyl (2R)-3-benzylsulfanyl-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate (PubChem CID 59050284) has the molecular formula C19H28N2O6S and a molecular weight of 412.51 g/mol. Its IUPAC name is methyl (2R)-3-benzylsulfanyl-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-benzylsulfanyl-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate
PubChem CID59050284
Molecular FormulaC19H28N2O6S
Molecular Weight412.51 g/mol
Exact Mass412.17
IUPAC Namemethyl (2R)-3-benzylsulfanyl-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate
SMILESCOC(=O)[C@H](CSCc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO
InChIInChI=1S/C19H28N2O6S/c1-12(2)9-14(16(22)18(24)21-26)17(23)20-15(19(25)27-3)11-28-10-13-7-5-4-6-8-13/h4-8,12,14-16,22,26H,9-11H2,1-3H3,(H,20,23)(H,21,24)/t14-,15+,16+/m1/s1
InChIKeyCHQPIPGQDKJYSK-PMPSAXMXSA-N
XLogP1.11
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 59050280
methyl 2-[[(2R)-2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 142008477
2-methoxyethyl (2R)-2-[[(2R)-2-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 59914943
2-methoxyethyl (2S)-2-[[(2R)-2-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 59050300
methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate
CID 155565177
methyl 2-[[2-(1-amino-3-methylbutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
CID 3796847
tert-butyl (2R)-2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-3-benzylsulfanylpropanoate
CID 100928344
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl 2-[2-(2-benzamido-2-phenylacetyl)oxybutanoylamino]-3-benzylsulfanylpropanoate
CID 5147051
methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate
CID 3679406
ethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate
CID 70113667
propan-2-yl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate
CID 59050283

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-benzylsulfanyl-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate?
The IUPAC name of methyl (2R)-3-benzylsulfanyl-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate (CID 59050284) is methyl (2R)-3-benzylsulfanyl-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-3-benzylsulfanyl-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-3-benzylsulfanyl-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate is COC(=O)[C@H](CSCc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO.
What is the InChIKey of methyl (2R)-3-benzylsulfanyl-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate?
The InChIKey is CHQPIPGQDKJYSK-PMPSAXMXSA-N. The full InChI is InChI=1S/C19H28N2O6S/c1-12(2)9-14(16(22)18(24)21-26)17(23)20-15(19(25)27-3)11-28-10-13-7-5-4-6-8-13/h4-8,12,14-16,22,26H,9-11H2,1-3H3,(H,20,23)(H,21,24)/t14-,15+,16+/m1/s1.
What are the key properties of methyl (2R)-3-benzylsulfanyl-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate?
methyl (2R)-3-benzylsulfanyl-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate has a molecular weight of 412.51 g/mol, XLogP of 1.11, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-benzylsulfanyl-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 59050284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).