2-[[(2R)-2-azaniumyl-3-[(E)-N-hydroxy-C-(7-methylsulfanylheptyl)carbonimidoyl]sulfanylpropanoyl]amino]acetate

C14H27N3O4S2 — CID 90658679

IUPAC2-[[(2R)-2-azaniumyl-3-[(E)-N-hydroxy-C-(7-methylsulfanylheptyl)carbonimidoyl]sulfanylpropanoyl]amino]acetate
SMILESCSCCCCCCC/C(=N\O)SC[C@H]([NH3+])C(=O)NCC(=O)[O-]
InChIInChI=1S/C14H27N3O4S2/c1-22-8-6-4-2-3-5-7-12(17-21)23-10-11(15)14(20)16-9-13(18)19/h11,21H,2-10,15H2,1H3,(H,16,20)(H,18,19)/b17-12+/t11-/m0/s1
InChIKeyAFUUQIYPOMVOTN-GBTTUNCCSA-N
MW365.52 g/mol
LogP-0.31
Rot. Bonds13

About 2-[[(2R)-2-azaniumyl-3-[(E)-N-hydroxy-C-(7-methylsulfanylheptyl)carbonimidoyl]sulfanylpropanoyl]amino]acetate

2-[[(2R)-2-azaniumyl-3-[(E)-N-hydroxy-C-(7-methylsulfanylheptyl)carbonimidoyl]sulfanylpropanoyl]amino]acetate (PubChem CID 90658679) has the molecular formula C14H27N3O4S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 2-[[(2R)-2-azaniumyl-3-[(E)-N-hydroxy-C-(7-methylsulfanylheptyl)carbonimidoyl]sulfanylpropanoyl]amino]acetate.

Molecular Properties

Compound Name2-[[(2R)-2-azaniumyl-3-[(E)-N-hydroxy-C-(7-methylsulfanylheptyl)carbonimidoyl]sulfanylpropanoyl]amino]acetate
PubChem CID90658679
Molecular FormulaC14H27N3O4S2
Molecular Weight365.52 g/mol
Exact Mass365.14
IUPAC Name2-[[(2R)-2-azaniumyl-3-[(E)-N-hydroxy-C-(7-methylsulfanylheptyl)carbonimidoyl]sulfanylpropanoyl]amino]acetate
SMILESCSCCCCCCC/C(=N\O)SC[C@H]([NH3+])C(=O)NCC(=O)[O-]
InChIInChI=1S/C14H27N3O4S2/c1-22-8-6-4-2-3-5-7-12(17-21)23-10-11(15)14(20)16-9-13(18)19/h11,21H,2-10,15H2,1H3,(H,16,20)(H,18,19)/b17-12+/t11-/m0/s1
InChIKeyAFUUQIYPOMVOTN-GBTTUNCCSA-N
XLogP-0.31
TPSA129.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-N-hydroxy-C-(7-methylsulfanylheptyl)carbonimidoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 90657421
2-[[2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
CID 7019094
sodium 14-methylsulfanyltetradecanoate
CID 102013140
(2S)-2-azaniumyl-5-[[(2R)-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanyl-1-(carboxylatomethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 91820399
2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate
CID 102454632
11-azaniumyl-12-[[2-azaniumyl-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]-10-oxododecanoate;13-azaniumyl-14-[[2-azaniumyl-3-(9-carboxynonylamino)-3-oxopropyl]disulfanyl]-12-oxotetradecanoate;12-azaniumyl-13-[[2-azaniumyl-3-(8-carboxyoctylamino)-3-oxopropyl]disulfanyl]-11-oxotridecanoate;11-[[2-azaniumyl-3-[(2-azaniumyl-14-carboxy-3-oxotetradecyl)disulfanyl]propanoyl]amino]undecanoate
CID 161315357
2-[[(2S)-2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoyl]amino]acetate chloride
CID 139055547
2-azaniumyl-4-methylsulfanylbutanoate
CID 5255805
2-(N'-hydroxycarbamimidoyl)-N-(5-methylsulfanylpentyl)butanamide
CID 114128844
2-[[(2R)-2-azaniumyl-3-[(4-nitrophenyl)methylsulfanyl]propanoyl]amino]acetate
CID 134820192
2-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate
CID 23278190
2-azaniumyl-8-(carboxylatomethylamino)-7-(methylsulfanylmethyl)-5,8-dioxooctanoate;2-pentylcyclohexa-2,5-diene-1,4-dione
CID 159585422

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-azaniumyl-3-[(E)-N-hydroxy-C-(7-methylsulfanylheptyl)carbonimidoyl]sulfanylpropanoyl]amino]acetate?
The IUPAC name of 2-[[(2R)-2-azaniumyl-3-[(E)-N-hydroxy-C-(7-methylsulfanylheptyl)carbonimidoyl]sulfanylpropanoyl]amino]acetate (CID 90658679) is 2-[[(2R)-2-azaniumyl-3-[(E)-N-hydroxy-C-(7-methylsulfanylheptyl)carbonimidoyl]sulfanylpropanoyl]amino]acetate.
What is the SMILES notation for 2-[[(2R)-2-azaniumyl-3-[(E)-N-hydroxy-C-(7-methylsulfanylheptyl)carbonimidoyl]sulfanylpropanoyl]amino]acetate?
The canonical SMILES for 2-[[(2R)-2-azaniumyl-3-[(E)-N-hydroxy-C-(7-methylsulfanylheptyl)carbonimidoyl]sulfanylpropanoyl]amino]acetate is CSCCCCCCC/C(=N\O)SC[C@H]([NH3+])C(=O)NCC(=O)[O-].
What is the InChIKey of 2-[[(2R)-2-azaniumyl-3-[(E)-N-hydroxy-C-(7-methylsulfanylheptyl)carbonimidoyl]sulfanylpropanoyl]amino]acetate?
The InChIKey is AFUUQIYPOMVOTN-GBTTUNCCSA-N. The full InChI is InChI=1S/C14H27N3O4S2/c1-22-8-6-4-2-3-5-7-12(17-21)23-10-11(15)14(20)16-9-13(18)19/h11,21H,2-10,15H2,1H3,(H,16,20)(H,18,19)/b17-12+/t11-/m0/s1.
What are the key properties of 2-[[(2R)-2-azaniumyl-3-[(E)-N-hydroxy-C-(7-methylsulfanylheptyl)carbonimidoyl]sulfanylpropanoyl]amino]acetate?
2-[[(2R)-2-azaniumyl-3-[(E)-N-hydroxy-C-(7-methylsulfanylheptyl)carbonimidoyl]sulfanylpropanoyl]amino]acetate has a molecular weight of 365.52 g/mol, XLogP of -0.31, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-azaniumyl-3-[(E)-N-hydroxy-C-(7-methylsulfanylheptyl)carbonimidoyl]sulfanylpropanoyl]amino]acetate is sourced from PubChem (CID 90658679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).