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

C14H28N2O3 — CID 124678536

IUPAC(3R)-3-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
SMILESCC[C@H](C)[C@@H](N)C(=O)NC[C@@H](CC(=O)O)CC(C)C
InChIInChI=1S/C14H28N2O3/c1-5-10(4)13(15)14(19)16-8-11(6-9(2)3)7-12(17)18/h9-11,13H,5-8,15H2,1-4H3,(H,16,19)(H,17,18)/t10-,11+,13+/m0/s1
InChIKeyRKXTZRUEBBDKMD-DMDPSCGWSA-N
MW272.39 g/mol
LogP1.61
Rot. Bonds9

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

(3R)-3-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-methylhexanoic acid (PubChem CID 124678536) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is (3R)-3-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3R)-3-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
PubChem CID124678536
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name(3R)-3-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
SMILESCC[C@H](C)[C@@H](N)C(=O)NC[C@@H](CC(=O)O)CC(C)C
InChIInChI=1S/C14H28N2O3/c1-5-10(4)13(15)14(19)16-8-11(6-9(2)3)7-12(17)18/h9-11,13H,5-8,15H2,1-4H3,(H,16,19)(H,17,18)/t10-,11+,13+/m0/s1
InChIKeyRKXTZRUEBBDKMD-DMDPSCGWSA-N
XLogP1.61
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid
CID 65495173
3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 104903629
(3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid
CID 104877611
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
3-[[(2-amino-4-methylpentanoyl)amino]methyl]-5-methylheptanoic acid
CID 11185289
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-methylpropanoic acid
CID 62669365
(3S)-3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-5-methylhexanoic acid
CID 65494329
3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methyloctanoic acid
CID 87609667
(2S,3S)-2-amino-N-[(2R)-2-hydroxypropyl]-3-methylpentanamide
CID 93083392
2-amino-3-methyl-N-(2-methylbutyl)pentanamide
CID 62693739
(3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid
CID 114246037
(3S)-3-[[(2-amino-4-methylsulfonylbutanoyl)amino]methyl]-5-methylhexanoic acid
CID 65494336

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3R)-3-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-methylhexanoic acid (CID 124678536) is (3R)-3-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3R)-3-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3R)-3-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-methylhexanoic acid is CC[C@H](C)[C@@H](N)C(=O)NC[C@@H](CC(=O)O)CC(C)C.
What is the InChIKey of (3R)-3-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-methylhexanoic acid?
The InChIKey is RKXTZRUEBBDKMD-DMDPSCGWSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-5-10(4)13(15)14(19)16-8-11(6-9(2)3)7-12(17)18/h9-11,13H,5-8,15H2,1-4H3,(H,16,19)(H,17,18)/t10-,11+,13+/m0/s1.
What are the key properties of (3R)-3-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-methylhexanoic acid?
(3R)-3-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-methylhexanoic acid has a molecular weight of 272.39 g/mol, XLogP of 1.61, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 124678536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).