(2S)-3-[4-[[5-[(2S)-2-carboxy-2-(methylamino)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(methylamino)propanoic acid

C14H20N6O4S2 — CID 118554048

IUPAC(2S)-3-[4-[[5-[(2S)-2-carboxy-2-(methylamino)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1[nH]cnc1SSc1nc[nH]c1C[C@H](NC)C(=O)O)C(=O)O
InChIInChI=1S/C14H20N6O4S2/c1-15-9(13(21)22)3-7-11(19-5-17-7)25-26-12-8(18-6-20-12)4-10(16-2)14(23)24/h5-6,9-10,15-16H,3-4H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t9-,10-/m0/s1
InChIKeyDAADWFWCUHIWLD-UWVGGRQHSA-N
MW400.49 g/mol
LogP0.36
Rot. Bonds11

About (2S)-3-[4-[[5-[(2S)-2-carboxy-2-(methylamino)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(methylamino)propanoic acid

(2S)-3-[4-[[5-[(2S)-2-carboxy-2-(methylamino)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(methylamino)propanoic acid (PubChem CID 118554048) has the molecular formula C14H20N6O4S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is (2S)-3-[4-[[5-[(2S)-2-carboxy-2-(methylamino)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[[5-[(2S)-2-carboxy-2-(methylamino)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(methylamino)propanoic acid
PubChem CID118554048
Molecular FormulaC14H20N6O4S2
Molecular Weight400.49 g/mol
Exact Mass400.10
IUPAC Name(2S)-3-[4-[[5-[(2S)-2-carboxy-2-(methylamino)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1[nH]cnc1SSc1nc[nH]c1C[C@H](NC)C(=O)O)C(=O)O
InChIInChI=1S/C14H20N6O4S2/c1-15-9(13(21)22)3-7-11(19-5-17-7)25-26-12-8(18-6-20-12)4-10(16-2)14(23)24/h5-6,9-10,15-16H,3-4H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t9-,10-/m0/s1
InChIKeyDAADWFWCUHIWLD-UWVGGRQHSA-N
XLogP0.36
TPSA156.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.49
LogP ≤ 50.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[[5-[(2S)-2-carboxy-2-(methylamino)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(methylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-[[5-[(2S)-2-carboxy-2-(methylamino)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(methylamino)propanoic acid (CID 118554048) is (2S)-3-[4-[[5-[(2S)-2-carboxy-2-(methylamino)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(methylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-[[5-[(2S)-2-carboxy-2-(methylamino)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(methylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-[[5-[(2S)-2-carboxy-2-(methylamino)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(methylamino)propanoic acid is CN[C@@H](Cc1[nH]cnc1SSc1nc[nH]c1C[C@H](NC)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-3-[4-[[5-[(2S)-2-carboxy-2-(methylamino)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(methylamino)propanoic acid?
The InChIKey is DAADWFWCUHIWLD-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H20N6O4S2/c1-15-9(13(21)22)3-7-11(19-5-17-7)25-26-12-8(18-6-20-12)4-10(16-2)14(23)24/h5-6,9-10,15-16H,3-4H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t9-,10-/m0/s1.
What are the key properties of (2S)-3-[4-[[5-[(2S)-2-carboxy-2-(methylamino)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(methylamino)propanoic acid?
(2S)-3-[4-[[5-[(2S)-2-carboxy-2-(methylamino)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(methylamino)propanoic acid has a molecular weight of 400.49 g/mol, XLogP of 0.36, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[[5-[(2S)-2-carboxy-2-(methylamino)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(methylamino)propanoic acid is sourced from PubChem (CID 118554048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).