2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid

C12H21N5O7 — CID 22658606

IUPAC2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid
SMILESCC(O)C(NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C12H21N5O7/c1-5(18)10(17-11(23)6(13)2-7(14)19)12(24)16-3-8(20)15-4-9(21)22/h5-6,10,18H,2-4,13H2,1H3,(H2,14,19)(H,15,20)(H,16,24)(H,17,23)(H,21,22)
InChIKeyUDBONIVGIKJXMB-UHFFFAOYSA-N
MW347.33 g/mol
LogP-4.63
Rot. Bonds10

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid (PubChem CID 22658606) has the molecular formula C12H21N5O7 and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid
PubChem CID22658606
Molecular FormulaC12H21N5O7
Molecular Weight347.33 g/mol
Exact Mass347.14
IUPAC Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid
SMILESCC(O)C(NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C12H21N5O7/c1-5(18)10(17-11(23)6(13)2-7(14)19)12(24)16-3-8(20)15-4-9(21)22/h5-6,10,18H,2-4,13H2,1H3,(H2,14,19)(H,15,20)(H,16,24)(H,17,23)(H,21,22)
InChIKeyUDBONIVGIKJXMB-UHFFFAOYSA-N
XLogP-4.63
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.33
LogP ≤ 5-4.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 22658785
2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 71383252
2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 175718885
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid
CID 18483301
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 22658506
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]acetic acid
CID 22652225
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetic acid
CID 18219152
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 18301059
(3S)-3-amino-4-[[(2S,3S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175745280
2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 100953040
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 18483541
3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18249354

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid (CID 22658606) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid is CC(O)C(NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid?
The InChIKey is UDBONIVGIKJXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O7/c1-5(18)10(17-11(23)6(13)2-7(14)19)12(24)16-3-8(20)15-4-9(21)22/h5-6,10,18H,2-4,13H2,1H3,(H2,14,19)(H,15,20)(H,16,24)(H,17,23)(H,21,22).
What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 347.33 g/mol, XLogP of -4.63, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 22658606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).