3-amino-4-oxo-4-[(1-oxo-1-propan-2-yloxyhexan-2-yl)amino]butanoic acid

C13H24N2O5 — CID 174221297

IUPAC3-amino-4-oxo-4-[(1-oxo-1-propan-2-yloxyhexan-2-yl)amino]butanoic acid
SMILESCCCCC(NC(=O)C(N)CC(=O)O)C(=O)OC(C)C
InChIInChI=1S/C13H24N2O5/c1-4-5-6-10(13(19)20-8(2)3)15-12(18)9(14)7-11(16)17/h8-10H,4-7,14H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyPHVYZZFIOFCMPH-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.41
Rot. Bonds9

About 3-amino-4-oxo-4-[(1-oxo-1-propan-2-yloxyhexan-2-yl)amino]butanoic acid

3-amino-4-oxo-4-[(1-oxo-1-propan-2-yloxyhexan-2-yl)amino]butanoic acid (PubChem CID 174221297) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-amino-4-oxo-4-[(1-oxo-1-propan-2-yloxyhexan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-oxo-4-[(1-oxo-1-propan-2-yloxyhexan-2-yl)amino]butanoic acid
PubChem CID174221297
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name3-amino-4-oxo-4-[(1-oxo-1-propan-2-yloxyhexan-2-yl)amino]butanoic acid
SMILESCCCCC(NC(=O)C(N)CC(=O)O)C(=O)OC(C)C
InChIInChI=1S/C13H24N2O5/c1-4-5-6-10(13(19)20-8(2)3)15-12(18)9(14)7-11(16)17/h8-10H,4-7,14H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyPHVYZZFIOFCMPH-UHFFFAOYSA-N
XLogP0.41
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-amino-4-oxo-4-[(1-oxo-1-propan-2-yloxyhexan-2-yl)amino]butanoic acid with MolForge

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Related Compounds

2-[[(2R)-2-aminopentanoyl]amino]hexanoic acid
CID 103869500
3-amino-4-oxo-4-[(1-oxo-1-pentoxypropan-2-yl)amino]butanoic acid
CID 54369647
3-propan-2-yloxycarbonylheptanoic acid
CID 139963365
methyl (2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]decanoate
CID 11738548
(2S)-2-amino-N-[(5S,8S)-8-amino-10-methyl-6,7-dioxoundecan-5-yl]-4-methylpentanamide
CID 148549445
(2R)-2-amino-N-octan-4-ylpentanamide
CID 103797903
3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid
CID 64895943
2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid
CID 121291203
2-[[(2S)-2-aminohexanoyl]amino]pentanedioic acid
CID 107144810
3-amino-4-[(1-methoxy-1-oxo-3-propylsulfanylpropan-2-yl)amino]-4-oxobutanoic acid
CID 54324498
2-amino-3-[(2-methyl-3-oxobutyl)disulfanyl]-N-(2-oxoheptan-3-yl)propanamide
CID 155415650
propan-2-yl (2S)-2-acetamidopentanoate
CID 90680449

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-4-[(1-oxo-1-propan-2-yloxyhexan-2-yl)amino]butanoic acid?
The IUPAC name of 3-amino-4-oxo-4-[(1-oxo-1-propan-2-yloxyhexan-2-yl)amino]butanoic acid (CID 174221297) is 3-amino-4-oxo-4-[(1-oxo-1-propan-2-yloxyhexan-2-yl)amino]butanoic acid.
What is the SMILES notation for 3-amino-4-oxo-4-[(1-oxo-1-propan-2-yloxyhexan-2-yl)amino]butanoic acid?
The canonical SMILES for 3-amino-4-oxo-4-[(1-oxo-1-propan-2-yloxyhexan-2-yl)amino]butanoic acid is CCCCC(NC(=O)C(N)CC(=O)O)C(=O)OC(C)C.
What is the InChIKey of 3-amino-4-oxo-4-[(1-oxo-1-propan-2-yloxyhexan-2-yl)amino]butanoic acid?
The InChIKey is PHVYZZFIOFCMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-4-5-6-10(13(19)20-8(2)3)15-12(18)9(14)7-11(16)17/h8-10H,4-7,14H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 3-amino-4-oxo-4-[(1-oxo-1-propan-2-yloxyhexan-2-yl)amino]butanoic acid?
3-amino-4-oxo-4-[(1-oxo-1-propan-2-yloxyhexan-2-yl)amino]butanoic acid has a molecular weight of 288.34 g/mol, XLogP of 0.41, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-4-[(1-oxo-1-propan-2-yloxyhexan-2-yl)amino]butanoic acid is sourced from PubChem (CID 174221297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).