methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate

C18H25N3O7S2 — CID 25194669

IUPACmethyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(C)=O
InChIInChI=1S/C18H25N3O7S2/c1-9(22)19-12(7-29)16(25)21-13(8-30)17(26)20-11(18(27)28-2)5-10-3-4-14(23)15(24)6-10/h3-4,6,11-13,23-24,29-30H,5,7-8H2,1-2H3,(H,19,22)(H,20,26)(H,21,25)/t11-,12+,13-/m0/s1
InChIKeyPDMDSMVHKUBPNJ-XQQFMLRXSA-N
MW459.55 g/mol
LogP-0.85
Rot. Bonds10

About methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate

methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 25194669) has the molecular formula C18H25N3O7S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
PubChem CID25194669
Molecular FormulaC18H25N3O7S2
Molecular Weight459.55 g/mol
Exact Mass459.11
IUPAC Namemethyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(C)=O
InChIInChI=1S/C18H25N3O7S2/c1-9(22)19-12(7-29)16(25)21-13(8-30)17(26)20-11(18(27)28-2)5-10-3-4-14(23)15(24)6-10/h3-4,6,11-13,23-24,29-30H,5,7-8H2,1-2H3,(H,19,22)(H,20,26)(H,21,25)/t11-,12+,13-/m0/s1
InChIKeyPDMDSMVHKUBPNJ-XQQFMLRXSA-N
XLogP-0.85
TPSA154.06 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 5-0.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate with MolForge

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Related Compounds

methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
(2R)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
CID 155167283
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
(3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73350116
2-acetamido-3-(3,4-dihydroxyphenyl)propanamide
CID 10466712
N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 59760615
actinium;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate
CID 59047661
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 73356106
ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788075
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl (2S)-2-[[(2S,3R)-2-amino-3-phenylbutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 16719165

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate (CID 25194669) is methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(C)=O.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is PDMDSMVHKUBPNJ-XQQFMLRXSA-N. The full InChI is InChI=1S/C18H25N3O7S2/c1-9(22)19-12(7-29)16(25)21-13(8-30)17(26)20-11(18(27)28-2)5-10-3-4-14(23)15(24)6-10/h3-4,6,11-13,23-24,29-30H,5,7-8H2,1-2H3,(H,19,22)(H,20,26)(H,21,25)/t11-,12+,13-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate?
methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 459.55 g/mol, XLogP of -0.85, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 25194669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).