(2S)-5-[[(2S)-3-acetyloxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid

C12H19N3O8 — CID 15172492

IUPAC(2S)-5-[[(2S)-3-acetyloxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
SMILESCC(=O)OC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C12H19N3O8/c1-6(16)23-5-8(11(20)14-4-10(18)19)15-9(17)3-2-7(13)12(21)22/h7-8H,2-5,13H2,1H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1
InChIKeyHRFNFAICNASPLI-YUMQZZPRSA-N
MW333.30 g/mol
LogP-2.57
Rot. Bonds10

About (2S)-5-[[(2S)-3-acetyloxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid

(2S)-5-[[(2S)-3-acetyloxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid (PubChem CID 15172492) has the molecular formula C12H19N3O8 and a molecular weight of 333.30 g/mol. Its IUPAC name is (2S)-5-[[(2S)-3-acetyloxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[(2S)-3-acetyloxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
PubChem CID15172492
Molecular FormulaC12H19N3O8
Molecular Weight333.30 g/mol
Exact Mass333.12
IUPAC Name(2S)-5-[[(2S)-3-acetyloxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
SMILESCC(=O)OC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C12H19N3O8/c1-6(16)23-5-8(11(20)14-4-10(18)19)15-9(17)3-2-7(13)12(21)22/h7-8H,2-5,13H2,1H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1
InChIKeyHRFNFAICNASPLI-YUMQZZPRSA-N
XLogP-2.57
TPSA185.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 5-2.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-5-[[(2S)-3-acetyloxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid with MolForge

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Related Compounds

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 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;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
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-propan-2-ylsulfinylpropan-2-yl]amino]-5-oxopentanoic acid
CID 146614043
bis[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury
CID 73254850
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2S)-3-acetyloxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[[(2S)-3-acetyloxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid (CID 15172492) is (2S)-5-[[(2S)-3-acetyloxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[[(2S)-3-acetyloxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[[(2S)-3-acetyloxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid is CC(=O)OC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of (2S)-5-[[(2S)-3-acetyloxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid?
The InChIKey is HRFNFAICNASPLI-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H19N3O8/c1-6(16)23-5-8(11(20)14-4-10(18)19)15-9(17)3-2-7(13)12(21)22/h7-8H,2-5,13H2,1H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1.
What are the key properties of (2S)-5-[[(2S)-3-acetyloxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid?
(2S)-5-[[(2S)-3-acetyloxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid has a molecular weight of 333.30 g/mol, XLogP of -2.57, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(2S)-3-acetyloxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid is sourced from PubChem (CID 15172492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).