2-amino-5-[[1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;iron(2+)

C10H15FeN3O6S — CID 88632278

IUPAC2-amino-5-[[1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;iron(2+)
SMILESNC(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-].[Fe+2]
InChIInChI=1S/C10H17N3O6S.Fe/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/q;+2/p-2
InChIKeyXGKNAMVNPRAULZ-UHFFFAOYSA-L
MW361.16 g/mol
LogP-4.88
Rot. Bonds9

About 2-amino-5-[[1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;iron(2+)

2-amino-5-[[1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;iron(2+) (PubChem CID 88632278) has the molecular formula C10H15FeN3O6S and a molecular weight of 361.16 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;iron(2+).

Molecular Properties

Compound Name2-amino-5-[[1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;iron(2+)
PubChem CID88632278
Molecular FormulaC10H15FeN3O6S
Molecular Weight361.16 g/mol
Exact Mass361.00
IUPAC Name2-amino-5-[[1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;iron(2+)
SMILESNC(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-].[Fe+2]
InChIInChI=1S/C10H17N3O6S.Fe/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/q;+2/p-2
InChIKeyXGKNAMVNPRAULZ-UHFFFAOYSA-L
XLogP-4.88
TPSA164.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.16
LogP ≤ 5-4.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-amino-5-[[1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;iron(2+) with MolForge

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Launch Full Analysis

Related Compounds

2-amino-5-[[1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 59658501
(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;cerium(3+)
CID 172733428
(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 7048684
(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 86765350
4-amino-5-oxo-N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-sulfanylpropan-2-yl]hexanamide
CID 163495069
bismuth tris((2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)
CID 10235501
CID 157487593
CID 157487593
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;λ2-plumbane
CID 173038882
CID 158170006
CID 158170006
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane
CID 145181639
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;chromium(3+);trichloride
CID 174957158
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;butanedioic acid
CID 172752058

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;iron(2+)?
The IUPAC name of 2-amino-5-[[1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;iron(2+) (CID 88632278) is 2-amino-5-[[1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;iron(2+).
What is the SMILES notation for 2-amino-5-[[1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;iron(2+)?
The canonical SMILES for 2-amino-5-[[1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;iron(2+) is NC(CCC(=O)NC(CS)C(=O)NCC(=O)[O-])C(=O)[O-].[Fe+2].
What is the InChIKey of 2-amino-5-[[1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;iron(2+)?
The InChIKey is XGKNAMVNPRAULZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H17N3O6S.Fe/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/q;+2/p-2.
What are the key properties of 2-amino-5-[[1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;iron(2+)?
2-amino-5-[[1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;iron(2+) has a molecular weight of 361.16 g/mol, XLogP of -4.88, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;iron(2+) is sourced from PubChem (CID 88632278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).