2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid

C15H28N4O6 — CID 18235686

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

About 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid

2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18235686) has the molecular formula C15H28N4O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
PubChem CID18235686
Molecular FormulaC15H28N4O6
Molecular Weight360.41 g/mol
Exact Mass360.20
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)CNC(=O)C(C)N)C(C)O)C(=O)O
InChIInChI=1S/C15H28N4O6/c1-5-7(2)11(15(24)25)19-14(23)12(9(4)20)18-10(21)6-17-13(22)8(3)16/h7-9,11-12,20H,5-6,16H2,1-4H3,(H,17,22)(H,18,21)(H,19,23)(H,24,25)
InChIKeyONBDASZGVZDVEM-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-aminopropanoylamino)acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18261019
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18239125
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18294601
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 18235518
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18235666
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18235436
4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265426
(2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 82961749
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18250246
(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-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 22650639
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18294528

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid (CID 18235686) is 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(NC(=O)CNC(=O)C(C)N)C(C)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is ONBDASZGVZDVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O6/c1-5-7(2)11(15(24)25)19-14(23)12(9(4)20)18-10(21)6-17-13(22)8(3)16/h7-9,11-12,20H,5-6,16H2,1-4H3,(H,17,22)(H,18,21)(H,19,23)(H,24,25).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic 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-aminopropanoylamino)acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18235686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).