4-amino-2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid

C16H29N5O6 — CID 18500607

IUPAC4-amino-2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid
SMILESCCC(C)C(N)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C16H29N5O6/c1-5-7(2)12(18)15(25)20-8(3)13(23)19-9(4)14(24)21-10(16(26)27)6-11(17)22/h7-10,12H,5-6,18H2,1-4H3,(H2,17,22)(H,19,23)(H,20,25)(H,21,24)(H,26,27)
InChIKeyWLLKMKAAJVWGCB-UHFFFAOYSA-N
MW387.44 g/mol
LogP-2.19
Rot. Bonds11

About 4-amino-2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid

4-amino-2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid (PubChem CID 18500607) has the molecular formula C16H29N5O6 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-amino-2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid
PubChem CID18500607
Molecular FormulaC16H29N5O6
Molecular Weight387.44 g/mol
Exact Mass387.21
IUPAC Name4-amino-2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid
SMILESCCC(C)C(N)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C16H29N5O6/c1-5-7(2)12(18)15(25)20-8(3)13(23)19-9(4)14(24)21-10(16(26)27)6-11(17)22/h7-10,12H,5-6,18H2,1-4H3,(H2,17,22)(H,19,23)(H,20,25)(H,21,24)(H,26,27)
InChIKeyWLLKMKAAJVWGCB-UHFFFAOYSA-N
XLogP-2.19
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 5-2.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 4-amino-2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-amino-2-[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 18501404
4-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
CID 18500686
5-amino-2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18500650
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-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 18748694
(2S)-4-amino-2-[[(2R)-2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 175735498
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 175944133
4-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18502244
(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 11393415
2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18501705
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18500917
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]propanoylamino]butanedioic acid
CID 18502605

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid (CID 18500607) is 4-amino-2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid is CCC(C)C(N)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid?
The InChIKey is WLLKMKAAJVWGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O6/c1-5-7(2)12(18)15(25)20-8(3)13(23)19-9(4)14(24)21-10(16(26)27)6-11(17)22/h7-10,12H,5-6,18H2,1-4H3,(H2,17,22)(H,19,23)(H,20,25)(H,21,24)(H,26,27).
What are the key properties of 4-amino-2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid?
4-amino-2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid has a molecular weight of 387.44 g/mol, XLogP of -2.19, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 18500607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).