2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]acetic acid

C15H28N4O6 — CID 18745284

IUPAC2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]acetic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)C(N)C(C)O)C(=O)NCC(=O)O
InChIInChI=1S/C15H28N4O6/c1-5-7(2)12(15(25)17-6-10(21)22)19-13(23)8(3)18-14(24)11(16)9(4)20/h7-9,11-12,20H,5-6,16H2,1-4H3,(H,17,25)(H,18,24)(H,19,23)(H,21,22)
InChIKeyRKBQGASRBQSMOW-UHFFFAOYSA-N
MW360.41 g/mol
LogP-2.07
Rot. Bonds10

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

2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]acetic acid (PubChem CID 18745284) has the molecular formula C15H28N4O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]acetic acid
PubChem CID18745284
Molecular FormulaC15H28N4O6
Molecular Weight360.41 g/mol
Exact Mass360.20
IUPAC Name2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]acetic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)C(N)C(C)O)C(=O)NCC(=O)O
InChIInChI=1S/C15H28N4O6/c1-5-7(2)12(15(25)17-6-10(21)22)19-13(23)8(3)18-14(24)11(16)9(4)20/h7-9,11-12,20H,5-6,16H2,1-4H3,(H,17,25)(H,18,24)(H,19,23)(H,21,22)
InChIKeyRKBQGASRBQSMOW-UHFFFAOYSA-N
XLogP-2.07
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.41
LogP ≤ 5-2.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-methylpentanoyl]amino]acetic acid
CID 18232769
2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-methylpentanoic acid
CID 18224181
2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 175696593
3-amino-4-[[1-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250104
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 22702445
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 22706346
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]acetic acid
CID 18745403
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18295071
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]acetic acid
CID 18500909
2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-3-hydroxybutanoic acid
CID 18500620
4-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 18748694
2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18501589

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]acetic acid (CID 18745284) is 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]acetic acid is CCC(C)C(NC(=O)C(C)NC(=O)C(N)C(C)O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]acetic acid?
The InChIKey is RKBQGASRBQSMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O6/c1-5-7(2)12(15(25)17-6-10(21)22)19-13(23)8(3)18-14(24)11(16)9(4)20/h7-9,11-12,20H,5-6,16H2,1-4H3,(H,17,25)(H,18,24)(H,19,23)(H,21,22).
What are the key properties of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]acetic acid?
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]acetic acid has a molecular weight of 360.41 g/mol, XLogP of -2.07, 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-hydroxybutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 18745284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).