(2S,3R)-3-(benzylsulfanylmethyl)-2-[[4-[methoxycarbonyl(methyl)amino]-4-oxobutyl]carbamoyl]-5-methylhexanoic acid

C23H34N2O6S — CID 56988784

IUPAC(2S,3R)-3-(benzylsulfanylmethyl)-2-[[4-[methoxycarbonyl(methyl)amino]-4-oxobutyl]carbamoyl]-5-methylhexanoic acid
SMILESCOC(=O)N(C)C(=O)CCCNC(=O)[C@@H](C(=O)O)[C@H](CSCc1ccccc1)CC(C)C
InChIInChI=1S/C23H34N2O6S/c1-16(2)13-18(15-32-14-17-9-6-5-7-10-17)20(22(28)29)21(27)24-12-8-11-19(26)25(3)23(30)31-4/h5-7,9-10,16,18,20H,8,11-15H2,1-4H3,(H,24,27)(H,28,29)/t18-,20-/m0/s1
InChIKeyJYKSHYLTXRDXFI-ICSRJNTNSA-N
MW466.60 g/mol
LogP3.40
Rot. Bonds13

About (2S,3R)-3-(benzylsulfanylmethyl)-2-[[4-[methoxycarbonyl(methyl)amino]-4-oxobutyl]carbamoyl]-5-methylhexanoic acid

(2S,3R)-3-(benzylsulfanylmethyl)-2-[[4-[methoxycarbonyl(methyl)amino]-4-oxobutyl]carbamoyl]-5-methylhexanoic acid (PubChem CID 56988784) has the molecular formula C23H34N2O6S and a molecular weight of 466.60 g/mol. Its IUPAC name is (2S,3R)-3-(benzylsulfanylmethyl)-2-[[4-[methoxycarbonyl(methyl)amino]-4-oxobutyl]carbamoyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-(benzylsulfanylmethyl)-2-[[4-[methoxycarbonyl(methyl)amino]-4-oxobutyl]carbamoyl]-5-methylhexanoic acid
PubChem CID56988784
Molecular FormulaC23H34N2O6S
Molecular Weight466.60 g/mol
Exact Mass466.21
IUPAC Name(2S,3R)-3-(benzylsulfanylmethyl)-2-[[4-[methoxycarbonyl(methyl)amino]-4-oxobutyl]carbamoyl]-5-methylhexanoic acid
SMILESCOC(=O)N(C)C(=O)CCCNC(=O)[C@@H](C(=O)O)[C@H](CSCc1ccccc1)CC(C)C
InChIInChI=1S/C23H34N2O6S/c1-16(2)13-18(15-32-14-17-9-6-5-7-10-17)20(22(28)29)21(27)24-12-8-11-19(26)25(3)23(30)31-4/h5-7,9-10,16,18,20H,8,11-15H2,1-4H3,(H,24,27)(H,28,29)/t18-,20-/m0/s1
InChIKeyJYKSHYLTXRDXFI-ICSRJNTNSA-N
XLogP3.40
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S,3R)-3-(benzylsulfanylmethyl)-2-[[4-[methoxycarbonyl(methyl)amino]-4-oxobutyl]carbamoyl]-5-methylhexanoic acid with MolForge

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Related Compounds

dimethyl 2-[(2R)-1-benzylsulfanyl-3-(dibenzylamino)propan-2-yl]propanedioate
CID 122542789
(2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide
CID 156595848
3-benzylsulfanyl-2-methoxypropanoic acid
CID 19767847
(2R)-3-benzylsulfanyl-2-[[2,4-dibenzyl-5-oxo-5-(3-phenylpropylamino)pentanoyl]amino]propanoic acid
CID 67894607
methyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
CID 102060390
(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
CID 69474114
tert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate
CID 59008207
2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132664634
2-[benzyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132708389
methyl (2R)-3-benzylsulfanyl-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate
CID 59050284
methyl (3R)-4-benzylsulfanyl-3-hydroxybutanoate
CID 111112332
ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide
CID 86747285

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(benzylsulfanylmethyl)-2-[[4-[methoxycarbonyl(methyl)amino]-4-oxobutyl]carbamoyl]-5-methylhexanoic acid?
The IUPAC name of (2S,3R)-3-(benzylsulfanylmethyl)-2-[[4-[methoxycarbonyl(methyl)amino]-4-oxobutyl]carbamoyl]-5-methylhexanoic acid (CID 56988784) is (2S,3R)-3-(benzylsulfanylmethyl)-2-[[4-[methoxycarbonyl(methyl)amino]-4-oxobutyl]carbamoyl]-5-methylhexanoic acid.
What is the SMILES notation for (2S,3R)-3-(benzylsulfanylmethyl)-2-[[4-[methoxycarbonyl(methyl)amino]-4-oxobutyl]carbamoyl]-5-methylhexanoic acid?
The canonical SMILES for (2S,3R)-3-(benzylsulfanylmethyl)-2-[[4-[methoxycarbonyl(methyl)amino]-4-oxobutyl]carbamoyl]-5-methylhexanoic acid is COC(=O)N(C)C(=O)CCCNC(=O)[C@@H](C(=O)O)[C@H](CSCc1ccccc1)CC(C)C.
What is the InChIKey of (2S,3R)-3-(benzylsulfanylmethyl)-2-[[4-[methoxycarbonyl(methyl)amino]-4-oxobutyl]carbamoyl]-5-methylhexanoic acid?
The InChIKey is JYKSHYLTXRDXFI-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H34N2O6S/c1-16(2)13-18(15-32-14-17-9-6-5-7-10-17)20(22(28)29)21(27)24-12-8-11-19(26)25(3)23(30)31-4/h5-7,9-10,16,18,20H,8,11-15H2,1-4H3,(H,24,27)(H,28,29)/t18-,20-/m0/s1.
What are the key properties of (2S,3R)-3-(benzylsulfanylmethyl)-2-[[4-[methoxycarbonyl(methyl)amino]-4-oxobutyl]carbamoyl]-5-methylhexanoic acid?
(2S,3R)-3-(benzylsulfanylmethyl)-2-[[4-[methoxycarbonyl(methyl)amino]-4-oxobutyl]carbamoyl]-5-methylhexanoic acid has a molecular weight of 466.60 g/mol, XLogP of 3.40, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(benzylsulfanylmethyl)-2-[[4-[methoxycarbonyl(methyl)amino]-4-oxobutyl]carbamoyl]-5-methylhexanoic acid is sourced from PubChem (CID 56988784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).