(2S)-2-[[(2S)-2-(acetyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl]amino]-4-(113C)methyl(1,2,3,4,5-13C5)pentanoic acid

C13H24N2O4 — CID 117064517

IUPAC(2S)-2-[[(2S)-2-(acetyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl]amino]-4-(113C)methyl(1,2,3,4,5-13C5)pentanoic acid
SMILESCC(=O)[15NH][13C@H]([13C](=O)N[13C@@H]([13CH2][13CH]([13CH3])[13CH3])[13C](=O)O)[13CH]([13CH3])[13CH3]
InChIInChI=1S/C13H24N2O4/c1-7(2)6-10(13(18)19)15-12(17)11(8(3)4)14-9(5)16/h7-8,10-11H,6H2,1-5H3,(H,14,16)(H,15,17)(H,18,19)/t10-,11-/m0/s1/i1+1,2+1,3+1,4+1,6+1,7+1,8+1,10+1,11+1,12+1,13+1,14+1
InChIKeyKXJIASGDDBUKJR-GQTYAUDASA-N
MW284.25 g/mol
LogP0.76
Rot. Bonds7

About (2S)-2-[[(2S)-2-(acetyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl]amino]-4-(113C)methyl(1,2,3,4,5-13C5)pentanoic acid

(2S)-2-[[(2S)-2-(acetyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl]amino]-4-(113C)methyl(1,2,3,4,5-13C5)pentanoic acid (PubChem CID 117064517) has the molecular formula C13H24N2O4 and a molecular weight of 284.25 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(acetyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl]amino]-4-(113C)methyl(1,2,3,4,5-13C5)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(acetyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl]amino]-4-(113C)methyl(1,2,3,4,5-13C5)pentanoic acid
PubChem CID117064517
Molecular FormulaC13H24N2O4
Molecular Weight284.25 g/mol
Exact Mass284.21
IUPAC Name(2S)-2-[[(2S)-2-(acetyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl]amino]-4-(113C)methyl(1,2,3,4,5-13C5)pentanoic acid
SMILESCC(=O)[15NH][13C@H]([13C](=O)N[13C@@H]([13CH2][13CH]([13CH3])[13CH3])[13C](=O)O)[13CH]([13CH3])[13CH3]
InChIInChI=1S/C13H24N2O4/c1-7(2)6-10(13(18)19)15-12(17)11(8(3)4)14-9(5)16/h7-8,10-11H,6H2,1-5H3,(H,14,16)(H,15,17)(H,18,19)/t10-,11-/m0/s1/i1+1,2+1,3+1,4+1,6+1,7+1,8+1,10+1,11+1,12+1,13+1,14+1
InChIKeyKXJIASGDDBUKJR-GQTYAUDASA-N
XLogP0.76
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(2S)-2-(acetyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl]amino]-4-(113C)methyl(1,2,3,4,5-13C5)pentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 54018653
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 134825719
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18236933
(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxopropan-2-yl]pentanamide
CID 102103827
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18298736
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18745087
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18492442
(2R)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoic acid
CID 6999301
2-[(2-acetamido-3-methylbutanoyl)amino]-4-methoxybutanoic acid
CID 62480176
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 101151664
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18246497

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(acetyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl]amino]-4-(113C)methyl(1,2,3,4,5-13C5)pentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(acetyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl]amino]-4-(113C)methyl(1,2,3,4,5-13C5)pentanoic acid (CID 117064517) is (2S)-2-[[(2S)-2-(acetyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl]amino]-4-(113C)methyl(1,2,3,4,5-13C5)pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(acetyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl]amino]-4-(113C)methyl(1,2,3,4,5-13C5)pentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(acetyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl]amino]-4-(113C)methyl(1,2,3,4,5-13C5)pentanoic acid is CC(=O)[15NH][13C@H]([13C](=O)N[13C@@H]([13CH2][13CH]([13CH3])[13CH3])[13C](=O)O)[13CH]([13CH3])[13CH3].
What is the InChIKey of (2S)-2-[[(2S)-2-(acetyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl]amino]-4-(113C)methyl(1,2,3,4,5-13C5)pentanoic acid?
The InChIKey is KXJIASGDDBUKJR-GQTYAUDASA-N. The full InChI is InChI=1S/C13H24N2O4/c1-7(2)6-10(13(18)19)15-12(17)11(8(3)4)14-9(5)16/h7-8,10-11H,6H2,1-5H3,(H,14,16)(H,15,17)(H,18,19)/t10-,11-/m0/s1/i1+1,2+1,3+1,4+1,6+1,7+1,8+1,10+1,11+1,12+1,13+1,14+1.
What are the key properties of (2S)-2-[[(2S)-2-(acetyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl]amino]-4-(113C)methyl(1,2,3,4,5-13C5)pentanoic acid?
(2S)-2-[[(2S)-2-(acetyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl]amino]-4-(113C)methyl(1,2,3,4,5-13C5)pentanoic acid has a molecular weight of 284.25 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(acetyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl]amino]-4-(113C)methyl(1,2,3,4,5-13C5)pentanoic acid is sourced from PubChem (CID 117064517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).