2-[2-[[1-hydroxy-2-[methyl(propanoyl)amino]butyl]amino]propanoylamino]acetic acid

C13H25N3O5 — CID 123660918

IUPAC2-[2-[[1-hydroxy-2-[methyl(propanoyl)amino]butyl]amino]propanoylamino]acetic acid
SMILESCCC(=O)N(C)C(CC)C(O)NC(C)C(=O)NCC(=O)O
InChIInChI=1S/C13H25N3O5/c1-5-9(16(4)10(17)6-2)13(21)15-8(3)12(20)14-7-11(18)19/h8-9,13,15,21H,5-7H2,1-4H3,(H,14,20)(H,18,19)
InChIKeyUGGDCAIOMDOPBU-UHFFFAOYSA-N
MW303.36 g/mol
LogP-0.87
Rot. Bonds9

About 2-[2-[[1-hydroxy-2-[methyl(propanoyl)amino]butyl]amino]propanoylamino]acetic acid

2-[2-[[1-hydroxy-2-[methyl(propanoyl)amino]butyl]amino]propanoylamino]acetic acid (PubChem CID 123660918) has the molecular formula C13H25N3O5 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[2-[[1-hydroxy-2-[methyl(propanoyl)amino]butyl]amino]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-hydroxy-2-[methyl(propanoyl)amino]butyl]amino]propanoylamino]acetic acid
PubChem CID123660918
Molecular FormulaC13H25N3O5
Molecular Weight303.36 g/mol
Exact Mass303.18
IUPAC Name2-[2-[[1-hydroxy-2-[methyl(propanoyl)amino]butyl]amino]propanoylamino]acetic acid
SMILESCCC(=O)N(C)C(CC)C(O)NC(C)C(=O)NCC(=O)O
InChIInChI=1S/C13H25N3O5/c1-5-9(16(4)10(17)6-2)13(21)15-8(3)12(20)14-7-11(18)19/h8-9,13,15,21H,5-7H2,1-4H3,(H,14,20)(H,18,19)
InChIKeyUGGDCAIOMDOPBU-UHFFFAOYSA-N
XLogP-0.87
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2-nitrososulfanylpropanoylamino)acetic acid
CID 100944735
ethane;N-(1-fluoro-1-hydroxybutan-2-yl)-N-methylpropanamide
CID 142147176
[1-(carboxymethylamino)-1-oxopropan-2-yl]sulfanylthallium
CID 145330840
2-[2-(propanoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid
CID 129126868
2-[2-(2-methylhexan-3-ylsulfanyl)propanoylamino]acetic acid
CID 91361696
3-[2-[[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanyl]propanoylamino]propanoic acid
CID 130279737
2-(2-sulfanylpropanoylamino)acetic acid
CID 5483
2-methylpropane;2-(propanoylamino)acetic acid
CID 144657860
2-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-propylpropanamide
CID 60677309
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-hydroxybutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]acetic acid
CID 18745284
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18501869

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-hydroxy-2-[methyl(propanoyl)amino]butyl]amino]propanoylamino]acetic acid?
The IUPAC name of 2-[2-[[1-hydroxy-2-[methyl(propanoyl)amino]butyl]amino]propanoylamino]acetic acid (CID 123660918) is 2-[2-[[1-hydroxy-2-[methyl(propanoyl)amino]butyl]amino]propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-[[1-hydroxy-2-[methyl(propanoyl)amino]butyl]amino]propanoylamino]acetic acid?
The canonical SMILES for 2-[2-[[1-hydroxy-2-[methyl(propanoyl)amino]butyl]amino]propanoylamino]acetic acid is CCC(=O)N(C)C(CC)C(O)NC(C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[2-[[1-hydroxy-2-[methyl(propanoyl)amino]butyl]amino]propanoylamino]acetic acid?
The InChIKey is UGGDCAIOMDOPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O5/c1-5-9(16(4)10(17)6-2)13(21)15-8(3)12(20)14-7-11(18)19/h8-9,13,15,21H,5-7H2,1-4H3,(H,14,20)(H,18,19).
What are the key properties of 2-[2-[[1-hydroxy-2-[methyl(propanoyl)amino]butyl]amino]propanoylamino]acetic acid?
2-[2-[[1-hydroxy-2-[methyl(propanoyl)amino]butyl]amino]propanoylamino]acetic acid has a molecular weight of 303.36 g/mol, XLogP of -0.87, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-hydroxy-2-[methyl(propanoyl)amino]butyl]amino]propanoylamino]acetic acid is sourced from PubChem (CID 123660918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).