(2R,7S)-7-acetamido-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid

C19H28N2O10 — CID 158843052

IUPAC(2R,7S)-7-acetamido-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
SMILESCC(=O)CC[C@H](NC(=O)CCC(CC(=O)CC[C@H](NC(C)=O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C19H28N2O10/c1-10(22)3-6-15(19(30)31)21-16(25)8-4-12(17(26)27)9-13(24)5-7-14(18(28)29)20-11(2)23/h12,14-15H,3-9H2,1-2H3,(H,20,23)(H,21,25)(H,26,27)(H,28,29)(H,30,31)/t12?,14-,15-/m0/s1
InChIKeyZNMURKBECTUMIA-ZRNAQANOSA-N
MW444.44 g/mol
LogP-0.27
Rot. Bonds16

About (2R,7S)-7-acetamido-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid

(2R,7S)-7-acetamido-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid (PubChem CID 158843052) has the molecular formula C19H28N2O10 and a molecular weight of 444.44 g/mol. Its IUPAC name is (2R,7S)-7-acetamido-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid.

Molecular Properties

Compound Name(2R,7S)-7-acetamido-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
PubChem CID158843052
Molecular FormulaC19H28N2O10
Molecular Weight444.44 g/mol
Exact Mass444.17
IUPAC Name(2R,7S)-7-acetamido-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
SMILESCC(=O)CC[C@H](NC(=O)CCC(CC(=O)CC[C@H](NC(C)=O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C19H28N2O10/c1-10(22)3-6-15(19(30)31)21-16(25)8-4-12(17(26)27)9-13(24)5-7-14(18(28)29)20-11(2)23/h12,14-15H,3-9H2,1-2H3,(H,20,23)(H,21,25)(H,26,27)(H,28,29)(H,30,31)/t12?,14-,15-/m0/s1
InChIKeyZNMURKBECTUMIA-ZRNAQANOSA-N
XLogP-0.27
TPSA204.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 5-0.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2R,7S)-7-acetamido-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid
CID 164977488
(2R)-2-[3-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 89470049
7-[[9-carboxy-4-formyl-9-(methylamino)-6-oxononanoyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid
CID 160688660
(2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-(methylamino)ethoxy]ethoxy]-4-oxopentanoic acid
CID 159320628
2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279
(2R)-11-[[(1S)-1-carboxy-5-methyl-4-oxohexyl]amino]-2-(4-methyl-3-oxopentyl)-4,11-dioxoundecanoic acid
CID 147169147
(2R,7S)-7-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4R,9S)-4,9-dicarboxy-9-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]-6-oxononanoyl]amino]butanoyl]amino]butanoyl]amino]-2-[3-[[(1S,6R)-1,6-dicarboxy-9-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4,9-dioxononyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen
CID 159044178
2-[3-[[1-carboxy-4-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-6-oxoicosanedioic acid
CID 123283785
2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123933276
2-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123280236
(2R,7S)-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid
CID 158691395
(2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-4-oxopentanoic acid
CID 157415749

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-7-acetamido-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid?
The IUPAC name of (2R,7S)-7-acetamido-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid (CID 158843052) is (2R,7S)-7-acetamido-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid.
What is the SMILES notation for (2R,7S)-7-acetamido-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid?
The canonical SMILES for (2R,7S)-7-acetamido-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid is CC(=O)CC[C@H](NC(=O)CCC(CC(=O)CC[C@H](NC(C)=O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2R,7S)-7-acetamido-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid?
The InChIKey is ZNMURKBECTUMIA-ZRNAQANOSA-N. The full InChI is InChI=1S/C19H28N2O10/c1-10(22)3-6-15(19(30)31)21-16(25)8-4-12(17(26)27)9-13(24)5-7-14(18(28)29)20-11(2)23/h12,14-15H,3-9H2,1-2H3,(H,20,23)(H,21,25)(H,26,27)(H,28,29)(H,30,31)/t12?,14-,15-/m0/s1.
What are the key properties of (2R,7S)-7-acetamido-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid?
(2R,7S)-7-acetamido-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid has a molecular weight of 444.44 g/mol, XLogP of -0.27, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-7-acetamido-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid is sourced from PubChem (CID 158843052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).