4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid

C24H37N3O11 — CID 159404230

IUPAC4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid
SMILESCCC(=O)C(CC(=O)O)NC(=O)C(CC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)CC(=O)CN)C(C)C
InChIInChI=1S/C24H37N3O11/c1-4-18(29)17(10-22(35)36)27-24(38)15(12(2)3)9-19(30)16(5-6-20(31)32)26-23(37)13(8-21(33)34)7-14(28)11-25/h12-13,15-17H,4-11,25H2,1-3H3,(H,26,37)(H,27,38)(H,31,32)(H,33,34)(H,35,36)
InChIKeyKOLQTFDQERMPLW-UHFFFAOYSA-N
MW543.57 g/mol
LogP-0.49
Rot. Bonds20

About 4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid

4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid (PubChem CID 159404230) has the molecular formula C24H37N3O11 and a molecular weight of 543.57 g/mol. Its IUPAC name is 4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid.

Molecular Properties

Compound Name4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid
PubChem CID159404230
Molecular FormulaC24H37N3O11
Molecular Weight543.57 g/mol
Exact Mass543.24
IUPAC Name4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid
SMILESCCC(=O)C(CC(=O)O)NC(=O)C(CC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)CC(=O)CN)C(C)C
InChIInChI=1S/C24H37N3O11/c1-4-18(29)17(10-22(35)36)27-24(38)15(12(2)3)9-19(30)16(5-6-20(31)32)26-23(37)13(8-21(33)34)7-14(28)11-25/h12-13,15-17H,4-11,25H2,1-3H3,(H,26,37)(H,27,38)(H,31,32)(H,33,34)(H,35,36)
InChIKeyKOLQTFDQERMPLW-UHFFFAOYSA-N
XLogP-0.49
TPSA247.33 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 5-0.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-[[2-(aminomethyl)-3-methylbutanoyl]amino]pentanedioic acid
CID 65229065
(4S,7R)-7-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-4-(2-methylpropanoylamino)-5-oxodecanedioic acid
CID 157337806
4-[(2-aminoacetyl)amino]-5-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18486813
(4S,7S)-7-[[(Z,2S)-1-carboxy-4-chloro-4-methylsulfonylbut-3-en-2-yl]carbamoyl]-4-[[(2R)-2-(carboxymethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-8-methyl-5-oxononanoic acid
CID 158164436
2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18486799
2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid
CID 140657577
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxooctanoic acid
CID 11307482
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-4-chloro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 100968347
2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18486039
(4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 101363962
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18747158
2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18486803

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid?
The IUPAC name of 4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid (CID 159404230) is 4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid.
What is the SMILES notation for 4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid?
The canonical SMILES for 4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid is CCC(=O)C(CC(=O)O)NC(=O)C(CC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)CC(=O)CN)C(C)C.
What is the InChIKey of 4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid?
The InChIKey is KOLQTFDQERMPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O11/c1-4-18(29)17(10-22(35)36)27-24(38)15(12(2)3)9-19(30)16(5-6-20(31)32)26-23(37)13(8-21(33)34)7-14(28)11-25/h12-13,15-17H,4-11,25H2,1-3H3,(H,26,37)(H,27,38)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid?
4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid has a molecular weight of 543.57 g/mol, XLogP of -0.49, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid is sourced from PubChem (CID 159404230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).