2-[[7-amino-7-formyloxy-4-oxo-2-(2-sulfanylethyl)heptanoyl]amino]heptanoic acid

C17H30N2O6S — CID 58070751

IUPAC2-[[7-amino-7-formyloxy-4-oxo-2-(2-sulfanylethyl)heptanoyl]amino]heptanoic acid
SMILESCCCCCC(NC(=O)C(CCS)CC(=O)CCC(N)OC=O)C(=O)O
InChIInChI=1S/C17H30N2O6S/c1-2-3-4-5-14(17(23)24)19-16(22)12(8-9-26)10-13(21)6-7-15(18)25-11-20/h11-12,14-15,26H,2-10,18H2,1H3,(H,19,22)(H,23,24)
InChIKeyWNUSOZCNYJTJSC-UHFFFAOYSA-N
MW390.50 g/mol
LogP1.27
Rot. Bonds16

About 2-[[7-amino-7-formyloxy-4-oxo-2-(2-sulfanylethyl)heptanoyl]amino]heptanoic acid

2-[[7-amino-7-formyloxy-4-oxo-2-(2-sulfanylethyl)heptanoyl]amino]heptanoic acid (PubChem CID 58070751) has the molecular formula C17H30N2O6S and a molecular weight of 390.50 g/mol. Its IUPAC name is 2-[[7-amino-7-formyloxy-4-oxo-2-(2-sulfanylethyl)heptanoyl]amino]heptanoic acid.

Molecular Properties

Compound Name2-[[7-amino-7-formyloxy-4-oxo-2-(2-sulfanylethyl)heptanoyl]amino]heptanoic acid
PubChem CID58070751
Molecular FormulaC17H30N2O6S
Molecular Weight390.50 g/mol
Exact Mass390.18
IUPAC Name2-[[7-amino-7-formyloxy-4-oxo-2-(2-sulfanylethyl)heptanoyl]amino]heptanoic acid
SMILESCCCCCC(NC(=O)C(CCS)CC(=O)CCC(N)OC=O)C(=O)O
InChIInChI=1S/C17H30N2O6S/c1-2-3-4-5-14(17(23)24)19-16(22)12(8-9-26)10-13(21)6-7-15(18)25-11-20/h11-12,14-15,26H,2-10,18H2,1H3,(H,19,22)(H,23,24)
InChIKeyWNUSOZCNYJTJSC-UHFFFAOYSA-N
XLogP1.27
TPSA135.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid
CID 121291203
1-aminooctyl formate
CID 174824755
(2R)-2-(decanoylamino)-4-sulfanylbutanoic acid
CID 88510287
(2S)-2-(decanoylamino)-4-sulfanylbutanoic acid
CID 54099715
2-(2-methylbutanoylamino)heptanoic acid
CID 115910245
(2S)-2-(2-decyltetracosanoylamino)pentanedioic acid
CID 54766515
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-(octadecanoylamino)-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175795913
6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid
CID 126760734
2-(2-ethylhexanoylamino)hexanoic acid
CID 43469873
2-[[(6R)-6,8-diformyloxy-4-oxo-2-(tetradecanoylamino)octanoyl]amino]pentanedioic acid
CID 160504228
(2S)-2-[[2-[[(4R)-4-amino-4-formyloxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 90223405
(2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-(dodecanoylamino)-4-oxooctanedioic acid
CID 157155584

Frequently Asked Questions

What is the IUPAC name of 2-[[7-amino-7-formyloxy-4-oxo-2-(2-sulfanylethyl)heptanoyl]amino]heptanoic acid?
The IUPAC name of 2-[[7-amino-7-formyloxy-4-oxo-2-(2-sulfanylethyl)heptanoyl]amino]heptanoic acid (CID 58070751) is 2-[[7-amino-7-formyloxy-4-oxo-2-(2-sulfanylethyl)heptanoyl]amino]heptanoic acid.
What is the SMILES notation for 2-[[7-amino-7-formyloxy-4-oxo-2-(2-sulfanylethyl)heptanoyl]amino]heptanoic acid?
The canonical SMILES for 2-[[7-amino-7-formyloxy-4-oxo-2-(2-sulfanylethyl)heptanoyl]amino]heptanoic acid is CCCCCC(NC(=O)C(CCS)CC(=O)CCC(N)OC=O)C(=O)O.
What is the InChIKey of 2-[[7-amino-7-formyloxy-4-oxo-2-(2-sulfanylethyl)heptanoyl]amino]heptanoic acid?
The InChIKey is WNUSOZCNYJTJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O6S/c1-2-3-4-5-14(17(23)24)19-16(22)12(8-9-26)10-13(21)6-7-15(18)25-11-20/h11-12,14-15,26H,2-10,18H2,1H3,(H,19,22)(H,23,24).
What are the key properties of 2-[[7-amino-7-formyloxy-4-oxo-2-(2-sulfanylethyl)heptanoyl]amino]heptanoic acid?
2-[[7-amino-7-formyloxy-4-oxo-2-(2-sulfanylethyl)heptanoyl]amino]heptanoic acid has a molecular weight of 390.50 g/mol, XLogP of 1.27, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-amino-7-formyloxy-4-oxo-2-(2-sulfanylethyl)heptanoyl]amino]heptanoic acid is sourced from PubChem (CID 58070751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).