3-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-4,5-dimethylnonanoic acid

C18H36N2O3 — CID 87609243

IUPAC3-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-4,5-dimethylnonanoic acid
SMILESCCCCC(C)C(C)C(CNC(=O)[C@@H](N)C(C)CC)CC(=O)O
InChIInChI=1S/C18H36N2O3/c1-6-8-9-13(4)14(5)15(10-16(21)22)11-20-18(23)17(19)12(3)7-2/h12-15,17H,6-11,19H2,1-5H3,(H,20,23)(H,21,22)/t12?,13?,14?,15?,17-/m0/s1
InChIKeyUXLXYWVYVFCRMJ-SYRUZEPSSA-N
MW328.50 g/mol
LogP3.03
Rot. Bonds12

About 3-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-4,5-dimethylnonanoic acid

3-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-4,5-dimethylnonanoic acid (PubChem CID 87609243) has the molecular formula C18H36N2O3 and a molecular weight of 328.50 g/mol. Its IUPAC name is 3-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-4,5-dimethylnonanoic acid.

Molecular Properties

Compound Name3-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-4,5-dimethylnonanoic acid
PubChem CID87609243
Molecular FormulaC18H36N2O3
Molecular Weight328.50 g/mol
Exact Mass328.27
IUPAC Name3-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-4,5-dimethylnonanoic acid
SMILESCCCCC(C)C(C)C(CNC(=O)[C@@H](N)C(C)CC)CC(=O)O
InChIInChI=1S/C18H36N2O3/c1-6-8-9-13(4)14(5)15(10-16(21)22)11-20-18(23)17(19)12(3)7-2/h12-15,17H,6-11,19H2,1-5H3,(H,20,23)(H,21,22)/t12?,13?,14?,15?,17-/m0/s1
InChIKeyUXLXYWVYVFCRMJ-SYRUZEPSSA-N
XLogP3.03
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-4,5-dimethylnonanoic acid with MolForge

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Related Compounds

3-(acetamidomethyl)-4,5-dimethylnonanoic acid
CID 11230636
3-[[[(2S)-2-aminopropanoyl]amino]methyl]-4,5-dimethyloctanoic acid
CID 87609462
(3R,4R,5R)-3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-4,5-dimethyloctanoic acid
CID 87609290
(3R)-3-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 124678536
2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]butanoic acid
CID 65224036
(2S)-2-amino-3-methyl-N-pentylpentanamide
CID 22690936
(2S)-2-amino-3-methyl-N-octadecylpentanamide
CID 58604652
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-methylpropanoic acid
CID 62669365
(2S,3S)-2-amino-N-[(2R)-2-hydroxypropyl]-3-methylpentanamide
CID 93083392
2-amino-3-methyl-N-(2-methylbutyl)pentanamide
CID 62693739
(2S)-2-amino-N-heptan-2-yl-3-methylpentanamide
CID 61173881
ethyl 3-[(2-amino-3-methylpentanoyl)amino]-2-methylpropanoate
CID 119789263

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-4,5-dimethylnonanoic acid?
The IUPAC name of 3-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-4,5-dimethylnonanoic acid (CID 87609243) is 3-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-4,5-dimethylnonanoic acid.
What is the SMILES notation for 3-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-4,5-dimethylnonanoic acid?
The canonical SMILES for 3-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-4,5-dimethylnonanoic acid is CCCCC(C)C(C)C(CNC(=O)[C@@H](N)C(C)CC)CC(=O)O.
What is the InChIKey of 3-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-4,5-dimethylnonanoic acid?
The InChIKey is UXLXYWVYVFCRMJ-SYRUZEPSSA-N. The full InChI is InChI=1S/C18H36N2O3/c1-6-8-9-13(4)14(5)15(10-16(21)22)11-20-18(23)17(19)12(3)7-2/h12-15,17H,6-11,19H2,1-5H3,(H,20,23)(H,21,22)/t12?,13?,14?,15?,17-/m0/s1.
What are the key properties of 3-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-4,5-dimethylnonanoic acid?
3-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-4,5-dimethylnonanoic acid has a molecular weight of 328.50 g/mol, XLogP of 3.03, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-4,5-dimethylnonanoic acid is sourced from PubChem (CID 87609243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).