2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoic acid

C15H28N4O6 — CID 18300872

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

About 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoic acid

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 18300872) has the molecular formula C15H28N4O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoic acid
PubChem CID18300872
Molecular FormulaC15H28N4O6
Molecular Weight360.41 g/mol
Exact Mass360.20
IUPAC Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoic acid
SMILESCC(C)CC(N)C(=O)NC(C(=O)NCC(=O)NC(C)C(=O)O)C(C)O
InChIInChI=1S/C15H28N4O6/c1-7(2)5-10(16)13(22)19-12(9(4)20)14(23)17-6-11(21)18-8(3)15(24)25/h7-10,12,20H,5-6,16H2,1-4H3,(H,17,23)(H,18,21)(H,19,22)(H,24,25)
InChIKeyKVUBFJOCSBQMAY-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-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 18300888
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]propanoic acid
CID 22706159
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 22705243
(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoic acid
CID 101128246
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid
CID 18300875
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 18301052
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 18301059
(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 134824755
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18300884
(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 175735300
2-[[2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 71337575
3-amino-4-[[2-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18249617

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoic acid (CID 18300872) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoic acid is CC(C)CC(N)C(=O)NC(C(=O)NCC(=O)NC(C)C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is KVUBFJOCSBQMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O6/c1-7(2)5-10(16)13(22)19-12(9(4)20)14(23)17-6-11(21)18-8(3)15(24)25/h7-10,12,20H,5-6,16H2,1-4H3,(H,17,23)(H,18,21)(H,19,22)(H,24,25).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoic acid?
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoic 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-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 18300872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).