2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-3-hydroxybutanoic acid

C16H30N4O6 — CID 18500620

IUPAC2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-3-hydroxybutanoic acid
SMILESCCC(C)C(N)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C16H30N4O6/c1-6-7(2)11(17)15(24)19-8(3)13(22)18-9(4)14(23)20-12(10(5)21)16(25)26/h7-12,21H,6,17H2,1-5H3,(H,18,22)(H,19,24)(H,20,23)(H,25,26)
InChIKeyRBNWHBAZUCMPRF-UHFFFAOYSA-N
MW374.44 g/mol
LogP-1.68
Rot. Bonds10

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

2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-3-hydroxybutanoic acid (PubChem CID 18500620) has the molecular formula C16H30N4O6 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-3-hydroxybutanoic acid
PubChem CID18500620
Molecular FormulaC16H30N4O6
Molecular Weight374.44 g/mol
Exact Mass374.22
IUPAC Name2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-3-hydroxybutanoic acid
SMILESCCC(C)C(N)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C16H30N4O6/c1-6-7(2)11(17)15(24)19-8(3)13(22)18-9(4)14(23)20-12(10(5)21)16(25)26/h7-12,21H,6,17H2,1-5H3,(H,18,22)(H,19,24)(H,20,23)(H,25,26)
InChIKeyRBNWHBAZUCMPRF-UHFFFAOYSA-N
XLogP-1.68
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 5-1.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18501818
2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-methylpentanoic acid
CID 18224181
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoic acid
CID 175702732
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 22701677
2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18221654
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250113
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18232401
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoic acid;dihydrochloride
CID 160584478
2-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 18488301
3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18502122
2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18500653
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 22702374

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-3-hydroxybutanoic acid (CID 18500620) is 2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-3-hydroxybutanoic acid is CCC(C)C(N)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-3-hydroxybutanoic acid?
The InChIKey is RBNWHBAZUCMPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O6/c1-6-7(2)11(17)15(24)19-8(3)13(22)18-9(4)14(23)20-12(10(5)21)16(25)26/h7-12,21H,6,17H2,1-5H3,(H,18,22)(H,19,24)(H,20,23)(H,25,26).
What are the key properties of 2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-3-hydroxybutanoic acid?
2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-3-hydroxybutanoic acid has a molecular weight of 374.44 g/mol, XLogP of -1.68, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18500620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).