2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfinylpropan-2-yl]amino]-5-oxopentanoic acid

C13H23N3O7S — CID 146614043

IUPAC2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfinylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)S(=O)CC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C13H23N3O7S/c1-7(2)24(23)6-9(12(20)15-5-11(18)19)16-10(17)4-3-8(14)13(21)22/h7-9H,3-6,14H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)
InChIKeyQSFGZZHCKRGRAN-UHFFFAOYSA-N
MW365.41 g/mol
LogP-1.98
Rot. Bonds11

About 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfinylpropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfinylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 146614043) has the molecular formula C13H23N3O7S and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfinylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfinylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID146614043
Molecular FormulaC13H23N3O7S
Molecular Weight365.41 g/mol
Exact Mass365.13
IUPAC Name2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfinylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)S(=O)CC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C13H23N3O7S/c1-7(2)24(23)6-9(12(20)15-5-11(18)19)16-10(17)4-3-8(14)13(21)22/h7-9H,3-6,14H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)
InChIKeyQSFGZZHCKRGRAN-UHFFFAOYSA-N
XLogP-1.98
TPSA175.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 5-1.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfinylpropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropane-1-sulfinate
CID 57301347
CID 157487593
CID 157487593
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane
CID 145181639
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
CID 158170006
CID 158170006
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;λ2-plumbane
CID 173038882
(2S)-5-[[(2S)-3-acetyloxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
CID 15172492
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;chromium(3+);trichloride
CID 174957158
2-amino-5-[[3-[(2-amino-2-carboxyethyl)disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 4247235
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;butanedioic acid
CID 172752058
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-amino-5-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfinylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfinylpropan-2-yl]amino]-5-oxopentanoic acid (CID 146614043) is 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfinylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfinylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfinylpropan-2-yl]amino]-5-oxopentanoic acid is CC(C)S(=O)CC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfinylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is QSFGZZHCKRGRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O7S/c1-7(2)24(23)6-9(12(20)15-5-11(18)19)16-10(17)4-3-8(14)13(21)22/h7-9H,3-6,14H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22).
What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfinylpropan-2-yl]amino]-5-oxopentanoic acid?
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfinylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 365.41 g/mol, XLogP of -1.98, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfinylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 146614043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).