2-[[4-amino-2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]pentanedioic acid

C17H27N5O10 — CID 18262506

IUPAC2-[[4-amino-2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]pentanedioic acid
SMILESCC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C17H27N5O10/c1-7(20-15(29)8(18)2-4-12(24)25)14(28)22-10(6-11(19)23)16(30)21-9(17(31)32)3-5-13(26)27/h7-10H,2-6,18H2,1H3,(H2,19,23)(H,20,29)(H,21,30)(H,22,28)(H,24,25)(H,26,27)(H,31,32)
InChIKeyQJSIOWXUUABRPC-UHFFFAOYSA-N
MW461.43 g/mol
LogP-3.52
Rot. Bonds15

About 2-[[4-amino-2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]pentanedioic acid

2-[[4-amino-2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]pentanedioic acid (PubChem CID 18262506) has the molecular formula C17H27N5O10 and a molecular weight of 461.43 g/mol. Its IUPAC name is 2-[[4-amino-2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]pentanedioic acid
PubChem CID18262506
Molecular FormulaC17H27N5O10
Molecular Weight461.43 g/mol
Exact Mass461.18
IUPAC Name2-[[4-amino-2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]pentanedioic acid
SMILESCC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C17H27N5O10/c1-7(20-15(29)8(18)2-4-12(24)25)14(28)22-10(6-11(19)23)16(30)21-9(17(31)32)3-5-13(26)27/h7-10H,2-6,18H2,1H3,(H2,19,23)(H,20,29)(H,21,30)(H,22,28)(H,24,25)(H,26,27)(H,31,32)
InChIKeyQJSIOWXUUABRPC-UHFFFAOYSA-N
XLogP-3.52
TPSA268.31 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.43
LogP ≤ 5-3.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

4-amino-5-[[1-[[4-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262503
(4S)-4-amino-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 145455285
2-[[4-amino-2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18263297
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]butanedioic acid
CID 10053844
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
(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 88715906
2-[[2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 23320490
2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18262561
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 22652165
2-[[5-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18246632
2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18262759
2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid
CID 18247708

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-amino-2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]pentanedioic acid (CID 18262506) is 2-[[4-amino-2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-amino-2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-amino-2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]pentanedioic acid is CC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]pentanedioic acid?
The InChIKey is QJSIOWXUUABRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O10/c1-7(20-15(29)8(18)2-4-12(24)25)14(28)22-10(6-11(19)23)16(30)21-9(17(31)32)3-5-13(26)27/h7-10H,2-6,18H2,1H3,(H2,19,23)(H,20,29)(H,21,30)(H,22,28)(H,24,25)(H,26,27)(H,31,32).
What are the key properties of 2-[[4-amino-2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]pentanedioic acid?
2-[[4-amino-2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]pentanedioic acid has a molecular weight of 461.43 g/mol, XLogP of -3.52, 15 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]propanoylamino]-4-oxobutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18262506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).