5-[(1-carboxy-2-hydroxyethyl)amino]-4-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoic acid

C15H25N5O9 — CID 22652195

IUPAC5-[(1-carboxy-2-hydroxyethyl)amino]-4-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(N)CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C15H25N5O9/c1-6(18-13(26)7(16)4-10(17)22)12(25)19-8(2-3-11(23)24)14(27)20-9(5-21)15(28)29/h6-9,21H,2-5,16H2,1H3,(H2,17,22)(H,18,26)(H,19,25)(H,20,27)(H,23,24)(H,28,29)
InChIKeyRGCQFURVZONQBX-UHFFFAOYSA-N
MW419.39 g/mol
LogP-4.39
Rot. Bonds13

About 5-[(1-carboxy-2-hydroxyethyl)amino]-4-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoic acid

5-[(1-carboxy-2-hydroxyethyl)amino]-4-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoic acid (PubChem CID 22652195) has the molecular formula C15H25N5O9 and a molecular weight of 419.39 g/mol. Its IUPAC name is 5-[(1-carboxy-2-hydroxyethyl)amino]-4-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(1-carboxy-2-hydroxyethyl)amino]-4-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoic acid
PubChem CID22652195
Molecular FormulaC15H25N5O9
Molecular Weight419.39 g/mol
Exact Mass419.17
IUPAC Name5-[(1-carboxy-2-hydroxyethyl)amino]-4-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(N)CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C15H25N5O9/c1-6(18-13(26)7(16)4-10(17)22)12(25)19-8(2-3-11(23)24)14(27)20-9(5-21)15(28)29/h6-9,21H,2-5,16H2,1H3,(H2,17,22)(H,18,26)(H,19,25)(H,20,27)(H,23,24)(H,28,29)
InChIKeyRGCQFURVZONQBX-UHFFFAOYSA-N
XLogP-4.39
TPSA251.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.39
LogP ≤ 5-4.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 22652215
3-amino-4-[[1-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246642
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 22652165
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22698578
2-[[5-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18246632
(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 25125736
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-oxopentanoic acid
CID 22702558
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2R)-3-carboxy-2-[[(2R)-4-carboxy-2-[[(2R)-2-[[(2R)-3-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 175714752
2-[[4-amino-2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18262506
4-amino-2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 22652378
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18248799
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 145454089

Frequently Asked Questions

What is the IUPAC name of 5-[(1-carboxy-2-hydroxyethyl)amino]-4-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[(1-carboxy-2-hydroxyethyl)amino]-4-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoic acid (CID 22652195) is 5-[(1-carboxy-2-hydroxyethyl)amino]-4-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(1-carboxy-2-hydroxyethyl)amino]-4-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(1-carboxy-2-hydroxyethyl)amino]-4-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoic acid is CC(NC(=O)C(N)CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 5-[(1-carboxy-2-hydroxyethyl)amino]-4-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoic acid?
The InChIKey is RGCQFURVZONQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O9/c1-6(18-13(26)7(16)4-10(17)22)12(25)19-8(2-3-11(23)24)14(27)20-9(5-21)15(28)29/h6-9,21H,2-5,16H2,1H3,(H2,17,22)(H,18,26)(H,19,25)(H,20,27)(H,23,24)(H,28,29).
What are the key properties of 5-[(1-carboxy-2-hydroxyethyl)amino]-4-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoic acid?
5-[(1-carboxy-2-hydroxyethyl)amino]-4-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoic acid has a molecular weight of 419.39 g/mol, XLogP of -4.39, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-carboxy-2-hydroxyethyl)amino]-4-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 22652195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).