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

C17H34N2O3 — CID 87608945

IUPAC3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylnonanoic acid
SMILESCCCCC(C)CC(CNC(=O)[C@@H](N)CC(C)C)CC(=O)O
InChIInChI=1S/C17H34N2O3/c1-5-6-7-13(4)9-14(10-16(20)21)11-19-17(22)15(18)8-12(2)3/h12-15H,5-11,18H2,1-4H3,(H,19,22)(H,20,21)/t13?,14?,15-/m0/s1
InChIKeyPCEJTZVSQFUFPI-NRXISQOPSA-N
MW314.47 g/mol
LogP2.78
Rot. Bonds12

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

3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylnonanoic acid (PubChem CID 87608945) has the molecular formula C17H34N2O3 and a molecular weight of 314.47 g/mol. Its IUPAC name is 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylnonanoic acid.

Molecular Properties

Compound Name3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylnonanoic acid
PubChem CID87608945
Molecular FormulaC17H34N2O3
Molecular Weight314.47 g/mol
Exact Mass314.26
IUPAC Name3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylnonanoic acid
SMILESCCCCC(C)CC(CNC(=O)[C@@H](N)CC(C)C)CC(=O)O
InChIInChI=1S/C17H34N2O3/c1-5-6-7-13(4)9-14(10-16(20)21)11-19-17(22)15(18)8-12(2)3/h12-15H,5-11,18H2,1-4H3,(H,19,22)(H,20,21)/t13?,14?,15-/m0/s1
InChIKeyPCEJTZVSQFUFPI-NRXISQOPSA-N
XLogP2.78
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-[[(2-amino-4-methylpentanoyl)amino]methyl]-5-methylheptanoic acid
CID 11185289
3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 104903629
(3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid
CID 114246037
3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methyloctanoic acid
CID 87609667
(3S)-3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-5-methylhexanoic acid
CID 65494329
(3S,5S)-3-(aminomethyl)-5-methylnonanoic acid
CID 57044526
(3S)-3-[[(2-amino-4-methylsulfonylbutanoyl)amino]methyl]-5-methylhexanoic acid
CID 65494336
(3S,5R)-3-(aminomethyl)-5-methylnonanoic acid;hydrochloride
CID 87481836
(2R)-2-amino-N-(2-ethyl-4-hydroxybutyl)-4-methylpentanamide
CID 104903746
(3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid
CID 104877611
(3R,4R,5R)-3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-4,5-dimethyloctanoic acid
CID 87609290
(2S)-2-amino-N-(2-ethyl-4-hydroxybutyl)-4-methylpentanamide;hydrochloride
CID 119790717

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylnonanoic acid?
The IUPAC name of 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylnonanoic acid (CID 87608945) is 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylnonanoic acid.
What is the SMILES notation for 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylnonanoic acid?
The canonical SMILES for 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylnonanoic acid is CCCCC(C)CC(CNC(=O)[C@@H](N)CC(C)C)CC(=O)O.
What is the InChIKey of 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylnonanoic acid?
The InChIKey is PCEJTZVSQFUFPI-NRXISQOPSA-N. The full InChI is InChI=1S/C17H34N2O3/c1-5-6-7-13(4)9-14(10-16(20)21)11-19-17(22)15(18)8-12(2)3/h12-15H,5-11,18H2,1-4H3,(H,19,22)(H,20,21)/t13?,14?,15-/m0/s1.
What are the key properties of 3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylnonanoic acid?
3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylnonanoic acid has a molecular weight of 314.47 g/mol, XLogP of 2.78, 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-4-methylpentanoyl]amino]methyl]-5-methylnonanoic acid is sourced from PubChem (CID 87608945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).