2-[[4-carboxy-4-[[4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-fluoro-5-oxohexanoic acid

C19H30FN3O9 — CID 176567651

IUPAC2-[[4-carboxy-4-[[4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-fluoro-5-oxohexanoic acid
SMILESCC(C)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)CF)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C19H30FN3O9/c1-10(2)21-12(17(27)28)5-7-15(25)23-14(19(31)32)6-8-16(26)22-13(18(29)30)4-3-11(24)9-20/h10,12-14,21H,3-9H2,1-2H3,(H,22,26)(H,23,25)(H,27,28)(H,29,30)(H,31,32)
InChIKeyNGRAMCLFANNOPF-UHFFFAOYSA-N
MW463.46 g/mol
LogP-0.54
Rot. Bonds17

About 2-[[4-carboxy-4-[[4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-fluoro-5-oxohexanoic acid

2-[[4-carboxy-4-[[4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-fluoro-5-oxohexanoic acid (PubChem CID 176567651) has the molecular formula C19H30FN3O9 and a molecular weight of 463.46 g/mol. Its IUPAC name is 2-[[4-carboxy-4-[[4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-fluoro-5-oxohexanoic acid.

Molecular Properties

Compound Name2-[[4-carboxy-4-[[4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-fluoro-5-oxohexanoic acid
PubChem CID176567651
Molecular FormulaC19H30FN3O9
Molecular Weight463.46 g/mol
Exact Mass463.20
IUPAC Name2-[[4-carboxy-4-[[4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-fluoro-5-oxohexanoic acid
SMILESCC(C)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)CF)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C19H30FN3O9/c1-10(2)21-12(17(27)28)5-7-15(25)23-14(19(31)32)6-8-16(26)22-13(18(29)30)4-3-11(24)9-20/h10,12-14,21H,3-9H2,1-2H3,(H,22,26)(H,23,25)(H,27,28)(H,29,30)(H,31,32)
InChIKeyNGRAMCLFANNOPF-UHFFFAOYSA-N
XLogP-0.54
TPSA199.20 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.46
LogP ≤ 5-0.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[4-carboxy-4-[[4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-fluoro-5-oxohexanoic acid with MolForge

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Related Compounds

(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 176591283
2-(butanoylamino)-5-fluoro-4-oxopentanoic acid
CID 141198037
(2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid
CID 87289628
(2R)-2-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-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]-4-carboxybutanoyl]amino]pentanedioic acid
CID 71728417
2-[[4-carboxy-4-[[4-carboxy-4-(methylamino)butanoyl]amino]butanoyl]amino]-5-oxooctanoic acid
CID 176567888
(2R)-5-amino-2-(4-aminopentanoylamino)-5-oxopentanoic acid
CID 114006011
2-amino-5-[[(1S)-1-carboxybutyl]amino]-5-oxopentanoic acid
CID 89120164
2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279
(2S)-5-[[1-carboxy-4-(methylamino)-4-oxobutyl]amino]-5-oxo-2-(propanoylamino)pentanoic acid
CID 90455527
(2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87874231
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propanoylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 146551121
(2S)-2-amino-5-[[(1R)-1-carboxypropyl]amino]-5-oxopentanoic acid
CID 129361384

Frequently Asked Questions

What is the IUPAC name of 2-[[4-carboxy-4-[[4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-fluoro-5-oxohexanoic acid?
The IUPAC name of 2-[[4-carboxy-4-[[4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-fluoro-5-oxohexanoic acid (CID 176567651) is 2-[[4-carboxy-4-[[4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-fluoro-5-oxohexanoic acid.
What is the SMILES notation for 2-[[4-carboxy-4-[[4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-fluoro-5-oxohexanoic acid?
The canonical SMILES for 2-[[4-carboxy-4-[[4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-fluoro-5-oxohexanoic acid is CC(C)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)CF)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[4-carboxy-4-[[4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-fluoro-5-oxohexanoic acid?
The InChIKey is NGRAMCLFANNOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O9/c1-10(2)21-12(17(27)28)5-7-15(25)23-14(19(31)32)6-8-16(26)22-13(18(29)30)4-3-11(24)9-20/h10,12-14,21H,3-9H2,1-2H3,(H,22,26)(H,23,25)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 2-[[4-carboxy-4-[[4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-fluoro-5-oxohexanoic acid?
2-[[4-carboxy-4-[[4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-fluoro-5-oxohexanoic acid has a molecular weight of 463.46 g/mol, XLogP of -0.54, 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-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-fluoro-5-oxohexanoic acid is sourced from PubChem (CID 176567651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).