2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid

C19H33N5O9 — CID 18479071

IUPAC2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C19H33N5O9/c1-3-9(2)15(19(32)33)24-18(31)12(8-25)23-17(30)11(5-7-14(27)28)22-16(29)10(20)4-6-13(21)26/h9-12,15,25H,3-8,20H2,1-2H3,(H2,21,26)(H,22,29)(H,23,30)(H,24,31)(H,27,28)(H,32,33)
InChIKeyHARCOGCUWZMWKG-UHFFFAOYSA-N
MW475.50 g/mol
LogP-2.98
Rot. Bonds16

About 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid

2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid (PubChem CID 18479071) has the molecular formula C19H33N5O9 and a molecular weight of 475.50 g/mol. Its IUPAC name is 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
PubChem CID18479071
Molecular FormulaC19H33N5O9
Molecular Weight475.50 g/mol
Exact Mass475.23
IUPAC Name2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C19H33N5O9/c1-3-9(2)15(19(32)33)24-18(31)12(8-25)23-17(30)11(5-7-14(27)28)22-16(29)10(20)4-6-13(21)26/h9-12,15,25H,3-8,20H2,1-2H3,(H2,21,26)(H,22,29)(H,23,30)(H,24,31)(H,27,28)(H,32,33)
InChIKeyHARCOGCUWZMWKG-UHFFFAOYSA-N
XLogP-2.98
TPSA251.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 5-2.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
CID 18482823
2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18743229
(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 145455038
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 175704678
4-amino-5-[[5-amino-1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18265016
4-amino-5-[[5-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18265151
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264627
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18264513
(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
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18238639
4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266344
2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18263700

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid (CID 18479071) is 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)O.
What is the InChIKey of 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?
The InChIKey is HARCOGCUWZMWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O9/c1-3-9(2)15(19(32)33)24-18(31)12(8-25)23-17(30)11(5-7-14(27)28)22-16(29)10(20)4-6-13(21)26/h9-12,15,25H,3-8,20H2,1-2H3,(H2,21,26)(H,22,29)(H,23,30)(H,24,31)(H,27,28)(H,32,33).
What are the key properties of 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 475.50 g/mol, XLogP of -2.98, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18479071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).