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

C17H34N2O3 — CID 87609290

IUPAC(3R,4R,5R)-3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-4,5-dimethyloctanoic acid
SMILESCCC[C@@H](C)[C@@H](C)[C@H](CNC(=O)[C@@H](N)CC(C)C)CC(=O)O
InChIInChI=1S/C17H34N2O3/c1-6-7-12(4)13(5)14(9-16(20)21)10-19-17(22)15(18)8-11(2)3/h11-15H,6-10,18H2,1-5H3,(H,19,22)(H,20,21)/t12-,13-,14+,15+/m1/s1
InChIKeyCRAPDIRZLPVKAE-KBXIAJHMSA-N
MW314.47 g/mol
LogP2.64
Rot. Bonds11

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

(3R,4R,5R)-3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-4,5-dimethyloctanoic acid (PubChem CID 87609290) has the molecular formula C17H34N2O3 and a molecular weight of 314.47 g/mol. Its IUPAC name is (3R,4R,5R)-3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-4,5-dimethyloctanoic acid.

Molecular Properties

Compound Name(3R,4R,5R)-3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-4,5-dimethyloctanoic acid
PubChem CID87609290
Molecular FormulaC17H34N2O3
Molecular Weight314.47 g/mol
Exact Mass314.26
IUPAC Name(3R,4R,5R)-3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-4,5-dimethyloctanoic acid
SMILESCCC[C@@H](C)[C@@H](C)[C@H](CNC(=O)[C@@H](N)CC(C)C)CC(=O)O
InChIInChI=1S/C17H34N2O3/c1-6-7-12(4)13(5)14(9-16(20)21)10-19-17(22)15(18)8-11(2)3/h11-15H,6-10,18H2,1-5H3,(H,19,22)(H,20,21)/t12-,13-,14+,15+/m1/s1
InChIKeyCRAPDIRZLPVKAE-KBXIAJHMSA-N
XLogP2.64
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

3-[[[(2S)-2-aminopropanoyl]amino]methyl]-4,5-dimethyloctanoic acid
CID 87609462
3-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-4,5-dimethylnonanoic acid
CID 87609243
3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 104903629
3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylnonanoic acid
CID 87608945
3-[[(2-amino-4-methylpentanoyl)amino]methyl]-5-methylheptanoic acid
CID 11185289
(3R,4R)-3-[[[(2S)-2-aminopropanoyl]amino]methyl]-4,5-dimethylhexanoic acid
CID 87610111
3-[(2-aminopropanoylamino)methyl]-4,5-dimethylhexanoic acid
CID 86038590
(2R)-2-amino-N-[(2R)-2-hydroxypropyl]-4-methylpentanamide
CID 107220977
(2S)-2-amino-N-(3-ethyl-2-hydroxypentyl)-4-methylpentanamide;hydrochloride
CID 119783564
(2R)-2-amino-N-(2-ethyl-4-hydroxybutyl)-4-methylpentanamide
CID 104903746
(2R)-2-amino-N-(2-hydroxybutyl)-4-methylpentanamide
CID 104904032
(2S)-2-amino-N-(2-ethyl-4-hydroxybutyl)-4-methylpentanamide;hydrochloride
CID 119790717

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-4,5-dimethyloctanoic acid?
The IUPAC name of (3R,4R,5R)-3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-4,5-dimethyloctanoic acid (CID 87609290) is (3R,4R,5R)-3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-4,5-dimethyloctanoic acid.
What is the SMILES notation for (3R,4R,5R)-3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-4,5-dimethyloctanoic acid?
The canonical SMILES for (3R,4R,5R)-3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-4,5-dimethyloctanoic acid is CCC[C@@H](C)[C@@H](C)[C@H](CNC(=O)[C@@H](N)CC(C)C)CC(=O)O.
What is the InChIKey of (3R,4R,5R)-3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-4,5-dimethyloctanoic acid?
The InChIKey is CRAPDIRZLPVKAE-KBXIAJHMSA-N. The full InChI is InChI=1S/C17H34N2O3/c1-6-7-12(4)13(5)14(9-16(20)21)10-19-17(22)15(18)8-11(2)3/h11-15H,6-10,18H2,1-5H3,(H,19,22)(H,20,21)/t12-,13-,14+,15+/m1/s1.
What are the key properties of (3R,4R,5R)-3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-4,5-dimethyloctanoic acid?
(3R,4R,5R)-3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-4,5-dimethyloctanoic acid has a molecular weight of 314.47 g/mol, XLogP of 2.64, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-4,5-dimethyloctanoic acid is sourced from PubChem (CID 87609290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).