(2S)-2-[[8-[[(1S)-1-carboxy-4-oxohexyl]amino]-8-oxooctanoyl]amino]-6-methyl-5-oxoheptanoic acid

C23H38N2O8 — CID 137425847

IUPAC(2S)-2-[[8-[[(1S)-1-carboxy-4-oxohexyl]amino]-8-oxooctanoyl]amino]-6-methyl-5-oxoheptanoic acid
SMILESCCC(=O)CC[C@H](NC(=O)CCCCCCC(=O)N[C@@H](CCC(=O)C(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C23H38N2O8/c1-4-16(26)11-12-17(22(30)31)24-20(28)9-7-5-6-8-10-21(29)25-18(23(32)33)13-14-19(27)15(2)3/h15,17-18H,4-14H2,1-3H3,(H,24,28)(H,25,29)(H,30,31)(H,32,33)/t17-,18-/m0/s1
InChIKeyZFZXQPBTROGPMG-ROUUACIJSA-N
MW470.56 g/mol
LogP2.23
Rot. Bonds19

About (2S)-2-[[8-[[(1S)-1-carboxy-4-oxohexyl]amino]-8-oxooctanoyl]amino]-6-methyl-5-oxoheptanoic acid

(2S)-2-[[8-[[(1S)-1-carboxy-4-oxohexyl]amino]-8-oxooctanoyl]amino]-6-methyl-5-oxoheptanoic acid (PubChem CID 137425847) has the molecular formula C23H38N2O8 and a molecular weight of 470.56 g/mol. Its IUPAC name is (2S)-2-[[8-[[(1S)-1-carboxy-4-oxohexyl]amino]-8-oxooctanoyl]amino]-6-methyl-5-oxoheptanoic acid.

Molecular Properties

Compound Name(2S)-2-[[8-[[(1S)-1-carboxy-4-oxohexyl]amino]-8-oxooctanoyl]amino]-6-methyl-5-oxoheptanoic acid
PubChem CID137425847
Molecular FormulaC23H38N2O8
Molecular Weight470.56 g/mol
Exact Mass470.26
IUPAC Name(2S)-2-[[8-[[(1S)-1-carboxy-4-oxohexyl]amino]-8-oxooctanoyl]amino]-6-methyl-5-oxoheptanoic acid
SMILESCCC(=O)CC[C@H](NC(=O)CCCCCCC(=O)N[C@@H](CCC(=O)C(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C23H38N2O8/c1-4-16(26)11-12-17(22(30)31)24-20(28)9-7-5-6-8-10-21(29)25-18(23(32)33)13-14-19(27)15(2)3/h15,17-18H,4-14H2,1-3H3,(H,24,28)(H,25,29)(H,30,31)(H,32,33)/t17-,18-/m0/s1
InChIKeyZFZXQPBTROGPMG-ROUUACIJSA-N
XLogP2.23
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[8-[[(1S)-1-carboxy-4-oxohexyl]amino]-8-oxooctanoyl]amino]-6-methyl-5-oxoheptanoic acid with MolForge

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Related Compounds

(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 146551121
(2R)-11-[[(1S)-1-carboxy-5-methyl-4-oxohexyl]amino]-2-(4-methyl-3-oxopentyl)-4,11-dioxoundecanoic acid
CID 147169147
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 176591283
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
18-[[(1S)-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid
CID 89403948
16-[[(1S)-1-carboxy-4-[(3-methyl-2-oxobutyl)amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 168851258
(2S)-2-(hexadecanoylamino)-5-(methylamino)-5-oxopentanoic acid
CID 89136791
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(deuterioamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 176616510

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[8-[[(1S)-1-carboxy-4-oxohexyl]amino]-8-oxooctanoyl]amino]-6-methyl-5-oxoheptanoic acid?
The IUPAC name of (2S)-2-[[8-[[(1S)-1-carboxy-4-oxohexyl]amino]-8-oxooctanoyl]amino]-6-methyl-5-oxoheptanoic acid (CID 137425847) is (2S)-2-[[8-[[(1S)-1-carboxy-4-oxohexyl]amino]-8-oxooctanoyl]amino]-6-methyl-5-oxoheptanoic acid.
What is the SMILES notation for (2S)-2-[[8-[[(1S)-1-carboxy-4-oxohexyl]amino]-8-oxooctanoyl]amino]-6-methyl-5-oxoheptanoic acid?
The canonical SMILES for (2S)-2-[[8-[[(1S)-1-carboxy-4-oxohexyl]amino]-8-oxooctanoyl]amino]-6-methyl-5-oxoheptanoic acid is CCC(=O)CC[C@H](NC(=O)CCCCCCC(=O)N[C@@H](CCC(=O)C(C)C)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[8-[[(1S)-1-carboxy-4-oxohexyl]amino]-8-oxooctanoyl]amino]-6-methyl-5-oxoheptanoic acid?
The InChIKey is ZFZXQPBTROGPMG-ROUUACIJSA-N. The full InChI is InChI=1S/C23H38N2O8/c1-4-16(26)11-12-17(22(30)31)24-20(28)9-7-5-6-8-10-21(29)25-18(23(32)33)13-14-19(27)15(2)3/h15,17-18H,4-14H2,1-3H3,(H,24,28)(H,25,29)(H,30,31)(H,32,33)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[8-[[(1S)-1-carboxy-4-oxohexyl]amino]-8-oxooctanoyl]amino]-6-methyl-5-oxoheptanoic acid?
(2S)-2-[[8-[[(1S)-1-carboxy-4-oxohexyl]amino]-8-oxooctanoyl]amino]-6-methyl-5-oxoheptanoic acid has a molecular weight of 470.56 g/mol, XLogP of 2.23, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[8-[[(1S)-1-carboxy-4-oxohexyl]amino]-8-oxooctanoyl]amino]-6-methyl-5-oxoheptanoic acid is sourced from PubChem (CID 137425847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).