2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid

C13H21N5O8 — CID 18485681

IUPAC2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid
SMILESNCC(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C13H21N5O8/c14-4-9(20)18-7(3-8(15)19)12(24)16-5-10(21)17-6(13(25)26)1-2-11(22)23/h6-7H,1-5,14H2,(H2,15,19)(H,16,24)(H,17,21)(H,18,20)(H,22,23)(H,25,26)
InChIKeyLOSDIORYAHHVGL-UHFFFAOYSA-N
MW375.34 g/mol
LogP-4.14
Rot. Bonds12

About 2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid

2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid (PubChem CID 18485681) has the molecular formula C13H21N5O8 and a molecular weight of 375.34 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid
PubChem CID18485681
Molecular FormulaC13H21N5O8
Molecular Weight375.34 g/mol
Exact Mass375.14
IUPAC Name2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid
SMILESNCC(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C13H21N5O8/c14-4-9(20)18-7(3-8(15)19)12(24)16-5-10(21)17-6(13(25)26)1-2-11(22)23/h6-7H,1-5,14H2,(H2,15,19)(H,16,24)(H,17,21)(H,18,20)(H,22,23)(H,25,26)
InChIKeyLOSDIORYAHHVGL-UHFFFAOYSA-N
XLogP-4.14
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.34
LogP ≤ 5-4.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]butanedioic acid
CID 175735291
5-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18487270
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18486779
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid
CID 18233519
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18486777
(4S)-4-amino-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 145455375
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18487621
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18490001
(2S)-4-amino-2-[[(2S)-4-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 87173944
4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18488822
2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18486799
4-amino-2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 18486058

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid (CID 18485681) is 2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid is NCC(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid?
The InChIKey is LOSDIORYAHHVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O8/c14-4-9(20)18-7(3-8(15)19)12(24)16-5-10(21)17-6(13(25)26)1-2-11(22)23/h6-7H,1-5,14H2,(H2,15,19)(H,16,24)(H,17,21)(H,18,20)(H,22,23)(H,25,26).
What are the key properties of 2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid?
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid has a molecular weight of 375.34 g/mol, XLogP of -4.14, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 18485681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).