(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid

C8H15NO3 — CID 102053397

IUPAC(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
SMILESCC(=O)[15NH][C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1/i9+1
InChIKeyWXNXCEHXYPACJF-PPNMWMQHSA-N
MW174.21 g/mol
LogP0.62
Rot. Bonds4

About (2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid

(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid (PubChem CID 102053397) has the molecular formula C8H15NO3 and a molecular weight of 174.21 g/mol. Its IUPAC name is (2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
PubChem CID102053397
Molecular FormulaC8H15NO3
Molecular Weight174.21 g/mol
Exact Mass174.10
IUPAC Name(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
SMILESCC(=O)[15NH][C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1/i9+1
InChIKeyWXNXCEHXYPACJF-PPNMWMQHSA-N
XLogP0.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(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
(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 54018653
2-acetamido-3-(4-methylpentan-2-yloxy)propanoic acid
CID 65442972
N-[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]acetamide
CID 58841973
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
(2R)-2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 92928341
(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid
CID 101271395
(2S)-2-acetamido-4-fluoropentanedioic acid
CID 139719254
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoic acid
CID 102418288
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 87526152
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoic acid
CID 10831362
(2S)-2-(3-acetamidopropanoylamino)-4-methylpentanoic acid
CID 61137787

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid (CID 102053397) is (2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid is CC(=O)[15NH][C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid?
The InChIKey is WXNXCEHXYPACJF-PPNMWMQHSA-N. The full InChI is InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1/i9+1.
What are the key properties of (2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid?
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid has a molecular weight of 174.21 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid is sourced from PubChem (CID 102053397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).