2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropane-1-sulfinate

C10H16N3O8S- — CID 57301347

IUPAC2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropane-1-sulfinate
SMILESNC(CCC(=O)NC(CS(=O)[O-])C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C10H17N3O8S/c11-5(10(18)19)1-2-7(14)13-6(4-22(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/p-1
InChIKeyDMAPAHUEYHXRFI-UHFFFAOYSA-M
MW338.32 g/mol
LogP-3.26
Rot. Bonds10

About 2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropane-1-sulfinate

2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropane-1-sulfinate (PubChem CID 57301347) has the molecular formula C10H16N3O8S- and a molecular weight of 338.32 g/mol. Its IUPAC name is 2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropane-1-sulfinate.

Molecular Properties

Compound Name2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropane-1-sulfinate
PubChem CID57301347
Molecular FormulaC10H16N3O8S-
Molecular Weight338.32 g/mol
Exact Mass338.07
IUPAC Name2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropane-1-sulfinate
SMILESNC(CCC(=O)NC(CS(=O)[O-])C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C10H17N3O8S/c11-5(10(18)19)1-2-7(14)13-6(4-22(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/p-1
InChIKeyDMAPAHUEYHXRFI-UHFFFAOYSA-M
XLogP-3.26
TPSA198.95 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 5-3.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfinylpropan-2-yl]amino]-5-oxopentanoic acid
CID 146614043
CID 157487593
CID 157487593
bismuth tris((2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)
CID 10235501
2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18755504
(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
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;butanedioic acid
CID 172752058
2-amino-5-[[3-[(2-amino-2-carboxyethyl)disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 4247235
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
(2R)-2-amino-5-[[(2S)-3-[[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 131700593
bis[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury
CID 73254850

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropane-1-sulfinate?
The IUPAC name of 2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropane-1-sulfinate (CID 57301347) is 2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropane-1-sulfinate.
What is the SMILES notation for 2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropane-1-sulfinate?
The canonical SMILES for 2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropane-1-sulfinate is NC(CCC(=O)NC(CS(=O)[O-])C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of 2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropane-1-sulfinate?
The InChIKey is DMAPAHUEYHXRFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H17N3O8S/c11-5(10(18)19)1-2-7(14)13-6(4-22(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/p-1.
What are the key properties of 2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropane-1-sulfinate?
2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropane-1-sulfinate has a molecular weight of 338.32 g/mol, XLogP of -3.26, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropane-1-sulfinate is sourced from PubChem (CID 57301347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).