(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;5-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one

C17H26N4O4S — CID 22854541

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;5-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one
SMILESCN(C)CCCC1NC(=S)NC1=O.N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C9H11NO3.C8H15N3OS/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-11(2)5-3-4-6-7(12)10-8(13)9-6/h1-4,8,11H,5,10H2,(H,12,13);6H,3-5H2,1-2H3,(H2,9,10,12,13)/t8-;/m0./s1
InChIKeyXAPRCUASLDOXGW-QRPNPIFTSA-N
MW382.49 g/mol
LogP0.05
Rot. Bonds7

About (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;5-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;5-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 22854541) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;5-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;5-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID22854541
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;5-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one
SMILESCN(C)CCCC1NC(=S)NC1=O.N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C9H11NO3.C8H15N3OS/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-11(2)5-3-4-6-7(12)10-8(13)9-6/h1-4,8,11H,5,10H2,(H,12,13);6H,3-5H2,1-2H3,(H2,9,10,12,13)/t8-;/m0./s1
InChIKeyXAPRCUASLDOXGW-QRPNPIFTSA-N
XLogP0.05
TPSA127.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 50.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
L-Tyrosine (disodium)
CID 66602062
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;aziridin-2-one;dihydrate
CID 173239039
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054
disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 170924153

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;5-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;5-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one (CID 22854541) is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;5-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;5-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;5-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one is CN(C)CCCC1NC(=S)NC1=O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;5-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XAPRCUASLDOXGW-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H11NO3.C8H15N3OS/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-11(2)5-3-4-6-7(12)10-8(13)9-6/h1-4,8,11H,5,10H2,(H,12,13);6H,3-5H2,1-2H3,(H2,9,10,12,13)/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;5-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one?
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;5-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 382.49 g/mol, XLogP of 0.05, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;5-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 22854541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).