2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid

C14H26N4O6 — CID 18221654

IUPAC2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C14H26N4O6/c1-4-6(2)10(16)13(22)17-8(5-9(15)20)12(21)18-11(7(3)19)14(23)24/h6-8,10-11,19H,4-5,16H2,1-3H3,(H2,15,20)(H,17,22)(H,18,21)(H,23,24)
InChIKeyNCSIQAFSIPHVAN-UHFFFAOYSA-N
MW346.38 g/mol
LogP-2.33
Rot. Bonds10

About 2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid

2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18221654) has the molecular formula C14H26N4O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
PubChem CID18221654
Molecular FormulaC14H26N4O6
Molecular Weight346.38 g/mol
Exact Mass346.19
IUPAC Name2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C14H26N4O6/c1-4-6(2)10(16)13(22)17-8(5-9(15)20)12(21)18-11(7(3)19)14(23)24/h6-8,10-11,19H,4-5,16H2,1-3H3,(H2,15,20)(H,17,22)(H,18,21)(H,23,24)
InChIKeyNCSIQAFSIPHVAN-UHFFFAOYSA-N
XLogP-2.33
TPSA184.84 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.38
LogP ≤ 5-2.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18295458
2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18502258
2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18501731
2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18746091
2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18224227
2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 19940506
3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18501818
2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18746342
2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18500653
4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 18502524
3-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 18745971
(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 141171747

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid (CID 18221654) is 2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid is CCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is NCSIQAFSIPHVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O6/c1-4-6(2)10(16)13(22)17-8(5-9(15)20)12(21)18-11(7(3)19)14(23)24/h6-8,10-11,19H,4-5,16H2,1-3H3,(H2,15,20)(H,17,22)(H,18,21)(H,23,24).
What are the key properties of 2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid?
2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 346.38 g/mol, XLogP of -2.33, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18221654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).