2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid

C19H31N5O10 — CID 18263700

IUPAC2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(N)CCC(=O)O)C(=O)O
InChIInChI=1S/C19H31N5O10/c1-3-8(2)15(19(33)34)24-18(32)10(6-12(21)25)23-17(31)11(7-14(28)29)22-16(30)9(20)4-5-13(26)27/h8-11,15H,3-7,20H2,1-2H3,(H2,21,25)(H,22,30)(H,23,31)(H,24,32)(H,26,27)(H,28,29)(H,33,34)
InChIKeyHAOMZIBPOFMLSQ-UHFFFAOYSA-N
MW489.48 g/mol
LogP-2.89
Rot. Bonds16

About 2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid

2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18263700) has the molecular formula C19H31N5O10 and a molecular weight of 489.48 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
PubChem CID18263700
Molecular FormulaC19H31N5O10
Molecular Weight489.48 g/mol
Exact Mass489.21
IUPAC Name2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(N)CCC(=O)O)C(=O)O
InChIInChI=1S/C19H31N5O10/c1-3-8(2)15(19(33)34)24-18(32)10(6-12(21)25)23-17(31)11(7-14(28)29)22-16(30)9(20)4-5-13(26)27/h8-11,15H,3-7,20H2,1-2H3,(H2,21,25)(H,22,30)(H,23,31)(H,24,32)(H,26,27)(H,28,29)(H,33,34)
InChIKeyHAOMZIBPOFMLSQ-UHFFFAOYSA-N
XLogP-2.89
TPSA268.31 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.48
LogP ≤ 5-2.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18264513
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18266095
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 175704678
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18480400
2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
CID 18482823
2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
CID 18484423
2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18478354
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 175764762
2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 22701577
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18247811
2-[[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18263401
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 53386272

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid (CID 18263700) is 2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(N)CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is HAOMZIBPOFMLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O10/c1-3-8(2)15(19(33)34)24-18(32)10(6-12(21)25)23-17(31)11(7-14(28)29)22-16(30)9(20)4-5-13(26)27/h8-11,15H,3-7,20H2,1-2H3,(H2,21,25)(H,22,30)(H,23,31)(H,24,32)(H,26,27)(H,28,29)(H,33,34).
What are the key properties of 2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 489.48 g/mol, XLogP of -2.89, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18263700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).