5-[[amino(dimethylamino)methylidene]amino]-2-[[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]amino]pentanoic acid

C14H25N5O4S — CID 11631841

IUPAC5-[[amino(dimethylamino)methylidene]amino]-2-[[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]amino]pentanoic acid
SMILESCN(C)/C(N)=N/CCCC(NCC(=O)NC1CCSC1=O)C(=O)O
InChIInChI=1S/C14H25N5O4S/c1-19(2)14(15)16-6-3-4-9(12(21)22)17-8-11(20)18-10-5-7-24-13(10)23/h9-10,17H,3-8H2,1-2H3,(H2,15,16)(H,18,20)(H,21,22)
InChIKeyGNFQJUWQRSCCRA-UHFFFAOYSA-N
MW359.45 g/mol
LogP-1.17
Rot. Bonds9

About 5-[[amino(dimethylamino)methylidene]amino]-2-[[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]amino]pentanoic acid

5-[[amino(dimethylamino)methylidene]amino]-2-[[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]amino]pentanoic acid (PubChem CID 11631841) has the molecular formula C14H25N5O4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 5-[[amino(dimethylamino)methylidene]amino]-2-[[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[amino(dimethylamino)methylidene]amino]-2-[[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]amino]pentanoic acid
PubChem CID11631841
Molecular FormulaC14H25N5O4S
Molecular Weight359.45 g/mol
Exact Mass359.16
IUPAC Name5-[[amino(dimethylamino)methylidene]amino]-2-[[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]amino]pentanoic acid
SMILESCN(C)/C(N)=N/CCCC(NCC(=O)NC1CCSC1=O)C(=O)O
InChIInChI=1S/C14H25N5O4S/c1-19(2)14(15)16-6-3-4-9(12(21)22)17-8-11(20)18-10-5-7-24-13(10)23/h9-10,17H,3-8H2,1-2H3,(H2,15,16)(H,18,20)(H,21,22)
InChIKeyGNFQJUWQRSCCRA-UHFFFAOYSA-N
XLogP-1.17
TPSA137.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[amino(dimethylamino)methylidene]amino]-2-[[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]amino]pentanoic acid?
The IUPAC name of 5-[[amino(dimethylamino)methylidene]amino]-2-[[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]amino]pentanoic acid (CID 11631841) is 5-[[amino(dimethylamino)methylidene]amino]-2-[[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[amino(dimethylamino)methylidene]amino]-2-[[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]amino]pentanoic acid?
The canonical SMILES for 5-[[amino(dimethylamino)methylidene]amino]-2-[[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]amino]pentanoic acid is CN(C)/C(N)=N/CCCC(NCC(=O)NC1CCSC1=O)C(=O)O.
What is the InChIKey of 5-[[amino(dimethylamino)methylidene]amino]-2-[[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]amino]pentanoic acid?
The InChIKey is GNFQJUWQRSCCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O4S/c1-19(2)14(15)16-6-3-4-9(12(21)22)17-8-11(20)18-10-5-7-24-13(10)23/h9-10,17H,3-8H2,1-2H3,(H2,15,16)(H,18,20)(H,21,22).
What are the key properties of 5-[[amino(dimethylamino)methylidene]amino]-2-[[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]amino]pentanoic acid?
5-[[amino(dimethylamino)methylidene]amino]-2-[[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]amino]pentanoic acid has a molecular weight of 359.45 g/mol, XLogP of -1.17, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[amino(dimethylamino)methylidene]amino]-2-[[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]amino]pentanoic acid is sourced from PubChem (CID 11631841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).