(3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid

C15H29NO3 — CID 114246037

IUPAC(3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid
SMILESCCCCC(C)C(=O)NC[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C15H29NO3/c1-5-6-7-12(4)15(19)16-10-13(8-11(2)3)9-14(17)18/h11-13H,5-10H2,1-4H3,(H,16,19)(H,17,18)/t12?,13-/m0/s1
InChIKeyNCUDSFIEIZRARQ-ABLWVSNPSA-N
MW271.40 g/mol
LogP3.07
Rot. Bonds10

About (3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid

(3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid (PubChem CID 114246037) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is (3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid
PubChem CID114246037
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name(3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid
SMILESCCCCC(C)C(=O)NC[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C15H29NO3/c1-5-6-7-12(4)15(19)16-10-13(8-11(2)3)9-14(17)18/h11-13H,5-10H2,1-4H3,(H,16,19)(H,17,18)/t12?,13-/m0/s1
InChIKeyNCUDSFIEIZRARQ-ABLWVSNPSA-N
XLogP3.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid
CID 65495173
3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylnonanoic acid
CID 87608945
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
5-methyl-3-[(octanoylamino)methyl]hexanoic acid
CID 65492458
(3S)-3-[[(2-amino-3-ethoxy-3-oxopropanoyl)amino]methyl]-5-methylhexanoic acid
CID 104877611
3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 104903629
(3R)-3-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 124678536
(3S)-5-methyl-3-[(3-propylhex-1-en-2-ylamino)methyl]hexanoic acid
CID 155273791
(3S)-5-methyl-3-[(2-methylsulfonylpropanoylamino)methyl]hexanoic acid
CID 104517686
(3S)-3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-5-methylhexanoic acid
CID 65494329
(3S)-5-methyl-3-[(3-propoxypropylcarbamoylamino)methyl]hexanoic acid
CID 82941576
(3S)-3-[[(2-amino-4-methylsulfonylbutanoyl)amino]methyl]-5-methylhexanoic acid
CID 65494336

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid (CID 114246037) is (3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid is CCCCC(C)C(=O)NC[C@H](CC(=O)O)CC(C)C.
What is the InChIKey of (3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid?
The InChIKey is NCUDSFIEIZRARQ-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H29NO3/c1-5-6-7-12(4)15(19)16-10-13(8-11(2)3)9-14(17)18/h11-13H,5-10H2,1-4H3,(H,16,19)(H,17,18)/t12?,13-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid?
(3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid has a molecular weight of 271.40 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid is sourced from PubChem (CID 114246037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).