(2R)-2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-4-methylpentanoic acid

C14H25N3O5 — CID 92928341

IUPAC(2R)-2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)NCCNC(=O)CCC(=O)N[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C14H25N3O5/c1-9(2)8-11(14(21)22)17-13(20)5-4-12(19)16-7-6-15-10(3)18/h9,11H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,17,20)(H,21,22)/t11-/m1/s1
InChIKeyFAKCTSZMPPIORI-LLVKDONJSA-N
MW315.37 g/mol
LogP-0.37
Rot. Bonds10

About (2R)-2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-4-methylpentanoic acid

(2R)-2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-4-methylpentanoic acid (PubChem CID 92928341) has the molecular formula C14H25N3O5 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2R)-2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-4-methylpentanoic acid
PubChem CID92928341
Molecular FormulaC14H25N3O5
Molecular Weight315.37 g/mol
Exact Mass315.18
IUPAC Name(2R)-2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)NCCNC(=O)CCC(=O)N[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C14H25N3O5/c1-9(2)8-11(14(21)22)17-13(20)5-4-12(19)16-7-6-15-10(3)18/h9,11H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,17,20)(H,21,22)/t11-/m1/s1
InChIKeyFAKCTSZMPPIORI-LLVKDONJSA-N
XLogP-0.37
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3-acetamidopropanoylamino)-4-methylpentanoic acid
CID 61137787
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
(2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid
CID 2795110
(2R)-2-[3-(tert-butylamino)propanoylamino]-4-methylpentanoic acid
CID 78975548
2-(4-acetamidobutanoylamino)-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentanoic acid
CID 144904902
4-methyl-2-(3-methylsulfanylpropanoylamino)pentanoic acid
CID 43183366
2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123522191
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901
(2R)-2-[(5-amino-4-methylpentanoyl)amino]-4-methylpentanoic acid
CID 82012413
2-[(5-amino-4-methylpentanoyl)amino]-4-methylpentanoic acid
CID 82010708

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-4-methylpentanoic acid (CID 92928341) is (2R)-2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-4-methylpentanoic acid is CC(=O)NCCNC(=O)CCC(=O)N[C@H](CC(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is FAKCTSZMPPIORI-LLVKDONJSA-N. The full InChI is InChI=1S/C14H25N3O5/c1-9(2)8-11(14(21)22)17-13(20)5-4-12(19)16-7-6-15-10(3)18/h9,11H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,17,20)(H,21,22)/t11-/m1/s1.
What are the key properties of (2R)-2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-4-methylpentanoic acid?
(2R)-2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 315.37 g/mol, XLogP of -0.37, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 92928341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).