3-(carboxyamino)-5-methylhexanoic acid

C8H15NO4 — CID 174574418

IUPAC3-(carboxyamino)-5-methylhexanoic acid
SMILESCC(C)CC(CC(=O)O)NC(=O)O
InChIInChI=1S/C8H15NO4/c1-5(2)3-6(4-7(10)11)9-8(12)13/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyBMNPXEQQRSTNDH-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.14
Rot. Bonds5

About 3-(carboxyamino)-5-methylhexanoic acid

3-(carboxyamino)-5-methylhexanoic acid (PubChem CID 174574418) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-(carboxyamino)-5-methylhexanoic acid.

Molecular Properties

Compound Name3-(carboxyamino)-5-methylhexanoic acid
PubChem CID174574418
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name3-(carboxyamino)-5-methylhexanoic acid
SMILESCC(C)CC(CC(=O)O)NC(=O)O
InChIInChI=1S/C8H15NO4/c1-5(2)3-6(4-7(10)11)9-8(12)13/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyBMNPXEQQRSTNDH-UHFFFAOYSA-N
XLogP1.14
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S)-1-hydrazinyl-5-methyl-1-oxohexan-3-yl]carbamic acid
CID 174157890
(1-amino-4-methylpentan-2-yl)carbamic acid
CID 19820731
3-formamido-5-methylhexanoic acid
CID 83618480
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
(3R)-3-(decanoylamino)-5-methylhexanoic acid
CID 10380017
(3S)-5-methyl-3-[(3-methyloxetane-3-carbonyl)amino]hexanoic acid
CID 126442536
(1-azido-4-methylpentan-2-yl)carbamic acid
CID 174780180
(4R)-4-acetamido-6-methyl-2-oxoheptanoic acid
CID 165355470
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
3-methylbutanoic acid
CID 20849036
5-methyl-2-(propan-2-ylamino)hexanoic acid;5-methyl-3-(propan-2-ylamino)hexanoic acid
CID 160683825
(3S)-3-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-5-methylhexanoic acid
CID 126435853

Frequently Asked Questions

What is the IUPAC name of 3-(carboxyamino)-5-methylhexanoic acid?
The IUPAC name of 3-(carboxyamino)-5-methylhexanoic acid (CID 174574418) is 3-(carboxyamino)-5-methylhexanoic acid.
What is the SMILES notation for 3-(carboxyamino)-5-methylhexanoic acid?
The canonical SMILES for 3-(carboxyamino)-5-methylhexanoic acid is CC(C)CC(CC(=O)O)NC(=O)O.
What is the InChIKey of 3-(carboxyamino)-5-methylhexanoic acid?
The InChIKey is BMNPXEQQRSTNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-5(2)3-6(4-7(10)11)9-8(12)13/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 3-(carboxyamino)-5-methylhexanoic acid?
3-(carboxyamino)-5-methylhexanoic acid has a molecular weight of 189.21 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxyamino)-5-methylhexanoic acid is sourced from PubChem (CID 174574418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).