2-[[4-carboxy-4-[[4-carboxy-4-(methylamino)butanoyl]amino]butanoyl]amino]-5-oxooctanoic acid

C19H31N3O9 — CID 176567888

IUPAC2-[[4-carboxy-4-[[4-carboxy-4-(methylamino)butanoyl]amino]butanoyl]amino]-5-oxooctanoic acid
SMILESCCCC(=O)CCC(NC(=O)CCC(NC(=O)CCC(NC)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C19H31N3O9/c1-3-4-11(23)5-6-13(18(28)29)21-16(25)10-8-14(19(30)31)22-15(24)9-7-12(20-2)17(26)27/h12-14,20H,3-10H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)(H,28,29)(H,30,31)
InChIKeyYJHLQCCCIOWIND-UHFFFAOYSA-N
MW445.47 g/mol
LogP-0.49
Rot. Bonds17

About 2-[[4-carboxy-4-[[4-carboxy-4-(methylamino)butanoyl]amino]butanoyl]amino]-5-oxooctanoic acid

2-[[4-carboxy-4-[[4-carboxy-4-(methylamino)butanoyl]amino]butanoyl]amino]-5-oxooctanoic acid (PubChem CID 176567888) has the molecular formula C19H31N3O9 and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-[[4-carboxy-4-[[4-carboxy-4-(methylamino)butanoyl]amino]butanoyl]amino]-5-oxooctanoic acid.

Molecular Properties

Compound Name2-[[4-carboxy-4-[[4-carboxy-4-(methylamino)butanoyl]amino]butanoyl]amino]-5-oxooctanoic acid
PubChem CID176567888
Molecular FormulaC19H31N3O9
Molecular Weight445.47 g/mol
Exact Mass445.21
IUPAC Name2-[[4-carboxy-4-[[4-carboxy-4-(methylamino)butanoyl]amino]butanoyl]amino]-5-oxooctanoic acid
SMILESCCCC(=O)CCC(NC(=O)CCC(NC(=O)CCC(NC)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C19H31N3O9/c1-3-4-11(23)5-6-13(18(28)29)21-16(25)10-8-14(19(30)31)22-15(24)9-7-12(20-2)17(26)27/h12-14,20H,3-10H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)(H,28,29)(H,30,31)
InChIKeyYJHLQCCCIOWIND-UHFFFAOYSA-N
XLogP-0.49
TPSA199.20 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 5-0.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[4-carboxy-4-[[4-carboxy-4-(methylamino)butanoyl]amino]butanoyl]amino]-5-oxooctanoic acid with MolForge

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Related Compounds

18-[[(1S)-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid
CID 89403948
(2R)-2-(butanoylamino)pentanoic acid
CID 107562849
(2S)-5-[[1-carboxy-4-(methylamino)-4-oxobutyl]amino]-5-oxo-2-(propanoylamino)pentanoic acid
CID 90455527
5-(1,3-dihydroxypropan-2-ylamino)-2-(methylamino)-5-oxopentanoic acid
CID 153357969
5-[[5-[[5-[[4-[[5-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-2-[[4-[[4-(butanoylamino)-5-methoxy-5-oxopentanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 177284901
(2S)-2-(hexadecanoylamino)-5-(methylamino)-5-oxopentanoic acid
CID 89136791
(2R)-2-(methylamino)pentanoic acid
CID 15677248
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
(2S)-2-(butanoylamino)-4-methylselanylbutanoic acid
CID 89313972
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 146551121
(2S)-2-(methylamino)-5-oxo-5-(pentylamino)pentanoic acid
CID 90209237
2-(butanoylamino)-5-[[5-[[1-carboxy-4-[[1-carboxy-4-[[5-[[1-carboxy-4-[[1-carboxy-4-[(1-methoxy-1,5-dioxohexan-2-yl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 177284966

Frequently Asked Questions

What is the IUPAC name of 2-[[4-carboxy-4-[[4-carboxy-4-(methylamino)butanoyl]amino]butanoyl]amino]-5-oxooctanoic acid?
The IUPAC name of 2-[[4-carboxy-4-[[4-carboxy-4-(methylamino)butanoyl]amino]butanoyl]amino]-5-oxooctanoic acid (CID 176567888) is 2-[[4-carboxy-4-[[4-carboxy-4-(methylamino)butanoyl]amino]butanoyl]amino]-5-oxooctanoic acid.
What is the SMILES notation for 2-[[4-carboxy-4-[[4-carboxy-4-(methylamino)butanoyl]amino]butanoyl]amino]-5-oxooctanoic acid?
The canonical SMILES for 2-[[4-carboxy-4-[[4-carboxy-4-(methylamino)butanoyl]amino]butanoyl]amino]-5-oxooctanoic acid is CCCC(=O)CCC(NC(=O)CCC(NC(=O)CCC(NC)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[4-carboxy-4-[[4-carboxy-4-(methylamino)butanoyl]amino]butanoyl]amino]-5-oxooctanoic acid?
The InChIKey is YJHLQCCCIOWIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O9/c1-3-4-11(23)5-6-13(18(28)29)21-16(25)10-8-14(19(30)31)22-15(24)9-7-12(20-2)17(26)27/h12-14,20H,3-10H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 2-[[4-carboxy-4-[[4-carboxy-4-(methylamino)butanoyl]amino]butanoyl]amino]-5-oxooctanoic acid?
2-[[4-carboxy-4-[[4-carboxy-4-(methylamino)butanoyl]amino]butanoyl]amino]-5-oxooctanoic acid has a molecular weight of 445.47 g/mol, XLogP of -0.49, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-carboxy-4-[[4-carboxy-4-(methylamino)butanoyl]amino]butanoyl]amino]-5-oxooctanoic acid is sourced from PubChem (CID 176567888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).