(3S)-5-methyl-3-[(pentanoylamino)methyl]hexanoic acid

C13H25NO3 — CID 65493468

IUPAC(3S)-5-methyl-3-[(pentanoylamino)methyl]hexanoic acid
SMILESCCCCC(=O)NC[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C13H25NO3/c1-4-5-6-12(15)14-9-11(7-10(2)3)8-13(16)17/h10-11H,4-9H2,1-3H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKeyDNUHOTPMYZEPBP-NSHDSACASA-N
MW243.35 g/mol
LogP2.43
Rot. Bonds9

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

(3S)-5-methyl-3-[(pentanoylamino)methyl]hexanoic acid (PubChem CID 65493468) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is (3S)-5-methyl-3-[(pentanoylamino)methyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[(pentanoylamino)methyl]hexanoic acid
PubChem CID65493468
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name(3S)-5-methyl-3-[(pentanoylamino)methyl]hexanoic acid
SMILESCCCCC(=O)NC[C@H](CC(=O)O)CC(C)C
InChIInChI=1S/C13H25NO3/c1-4-5-6-12(15)14-9-11(7-10(2)3)8-13(16)17/h10-11H,4-9H2,1-3H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKeyDNUHOTPMYZEPBP-NSHDSACASA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Pregabalin
CID 5486971
6-Acetylaminocaproic acid
CID 2005
3-(Aminomethyl)-5-methylhexanoic acid
CID 4715169
Pregabalin, (R)-
CID 125889
6-((Isononoyl)amino)hexanoic acid
CID 166214
4-[(Acetylamino)methyl]cyclohexanecarboxylic acid
CID 82653
(3S)-3-((((tert-butoxy)carbonyl)amino)methyl)-5-methylhexanoic acid
CID 59729474
(3S)-3-(acetamidomethyl)-5-methylhexanoic acid
CID 57734488
(3S)-5-Methyl-3-((methylamino)methyl)hexanoic acid
CID 29984342
5HepNHCO valeric acid
CID 454080
(3S)-3-(formamidomethyl)-5-methylhexanoic acid
CID 65495126
(3S)-5-methyl-3-[(methylazaniumyl)methyl]hexanoate
CID 29984341

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[(pentanoylamino)methyl]hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[(pentanoylamino)methyl]hexanoic acid (CID 65493468) is (3S)-5-methyl-3-[(pentanoylamino)methyl]hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[(pentanoylamino)methyl]hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[(pentanoylamino)methyl]hexanoic acid is CCCCC(=O)NC[C@H](CC(=O)O)CC(C)C.
What is the InChIKey of (3S)-5-methyl-3-[(pentanoylamino)methyl]hexanoic acid?
The InChIKey is DNUHOTPMYZEPBP-NSHDSACASA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-5-6-12(15)14-9-11(7-10(2)3)8-13(16)17/h10-11H,4-9H2,1-3H3,(H,14,15)(H,16,17)/t11-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[(pentanoylamino)methyl]hexanoic acid?
(3S)-5-methyl-3-[(pentanoylamino)methyl]hexanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[(pentanoylamino)methyl]hexanoic acid is sourced from PubChem (CID 65493468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).