(3S)-5-methyl-3-[(3-propylhex-1-en-2-ylamino)methyl]hexanoic acid

C17H33NO2 — CID 155273791

IUPAC(3S)-5-methyl-3-[(3-propylhex-1-en-2-ylamino)methyl]hexanoic acid
SMILESC=C(NC[C@H](CC(=O)O)CC(C)C)C(CCC)CCC
InChIInChI=1S/C17H33NO2/c1-6-8-16(9-7-2)14(5)18-12-15(10-13(3)4)11-17(19)20/h13,15-16,18H,5-12H2,1-4H3,(H,19,20)/t15-/m0/s1
InChIKeyQUFKVYCSEWBOCX-HNNXBMFYSA-N
MW283.46 g/mol
LogP4.44
Rot. Bonds12

About (3S)-5-methyl-3-[(3-propylhex-1-en-2-ylamino)methyl]hexanoic acid

(3S)-5-methyl-3-[(3-propylhex-1-en-2-ylamino)methyl]hexanoic acid (PubChem CID 155273791) has the molecular formula C17H33NO2 and a molecular weight of 283.46 g/mol. Its IUPAC name is (3S)-5-methyl-3-[(3-propylhex-1-en-2-ylamino)methyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[(3-propylhex-1-en-2-ylamino)methyl]hexanoic acid
PubChem CID155273791
Molecular FormulaC17H33NO2
Molecular Weight283.46 g/mol
Exact Mass283.25
IUPAC Name(3S)-5-methyl-3-[(3-propylhex-1-en-2-ylamino)methyl]hexanoic acid
SMILESC=C(NC[C@H](CC(=O)O)CC(C)C)C(CCC)CCC
InChIInChI=1S/C17H33NO2/c1-6-8-16(9-7-2)14(5)18-12-15(10-13(3)4)11-17(19)20/h13,15-16,18H,5-12H2,1-4H3,(H,19,20)/t15-/m0/s1
InChIKeyQUFKVYCSEWBOCX-HNNXBMFYSA-N
XLogP4.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-5-methyl-3-[(2-methylhexanoylamino)methyl]hexanoic acid
CID 114246037
5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid
CID 65495173
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
5-methyl-3-[(prop-2-enoylamino)methyl]hexanoic acid
CID 65494145
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
3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methyloctanoic acid
CID 87609667
(3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid
CID 65493919
(3R)-3-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 124678536
(3S)-3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methylhexanoic acid
CID 82688879
(3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid
CID 65494541

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[(3-propylhex-1-en-2-ylamino)methyl]hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[(3-propylhex-1-en-2-ylamino)methyl]hexanoic acid (CID 155273791) is (3S)-5-methyl-3-[(3-propylhex-1-en-2-ylamino)methyl]hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[(3-propylhex-1-en-2-ylamino)methyl]hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[(3-propylhex-1-en-2-ylamino)methyl]hexanoic acid is C=C(NC[C@H](CC(=O)O)CC(C)C)C(CCC)CCC.
What is the InChIKey of (3S)-5-methyl-3-[(3-propylhex-1-en-2-ylamino)methyl]hexanoic acid?
The InChIKey is QUFKVYCSEWBOCX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H33NO2/c1-6-8-16(9-7-2)14(5)18-12-15(10-13(3)4)11-17(19)20/h13,15-16,18H,5-12H2,1-4H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[(3-propylhex-1-en-2-ylamino)methyl]hexanoic acid?
(3S)-5-methyl-3-[(3-propylhex-1-en-2-ylamino)methyl]hexanoic acid has a molecular weight of 283.46 g/mol, XLogP of 4.44, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[(3-propylhex-1-en-2-ylamino)methyl]hexanoic acid is sourced from PubChem (CID 155273791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).