(3S)-3-[[(3S)-3-azaniumylbutanoyl]amino]-5-methylhexanoate

C11H22N2O3 — CID 90657166

IUPAC(3S)-3-[[(3S)-3-azaniumylbutanoyl]amino]-5-methylhexanoate
SMILESCC(C)C[C@@H](CC(=O)[O-])NC(=O)C[C@H](C)[NH3+]
InChIInChI=1S/C11H22N2O3/c1-7(2)4-9(6-11(15)16)13-10(14)5-8(3)12/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1
InChIKeyYVNOSMHDDYFOEO-IUCAKERBSA-N
MW230.31 g/mol
LogP-1.32
Rot. Bonds7

About (3S)-3-[[(3S)-3-azaniumylbutanoyl]amino]-5-methylhexanoate

(3S)-3-[[(3S)-3-azaniumylbutanoyl]amino]-5-methylhexanoate (PubChem CID 90657166) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is (3S)-3-[[(3S)-3-azaniumylbutanoyl]amino]-5-methylhexanoate.

Molecular Properties

Compound Name(3S)-3-[[(3S)-3-azaniumylbutanoyl]amino]-5-methylhexanoate
PubChem CID90657166
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name(3S)-3-[[(3S)-3-azaniumylbutanoyl]amino]-5-methylhexanoate
SMILESCC(C)C[C@@H](CC(=O)[O-])NC(=O)C[C@H](C)[NH3+]
InChIInChI=1S/C11H22N2O3/c1-7(2)4-9(6-11(15)16)13-10(14)5-8(3)12/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1
InChIKeyYVNOSMHDDYFOEO-IUCAKERBSA-N
XLogP-1.32
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-azaniumyl-5-methylhexanoate
CID 6934241
N-(1-chloro-4-methylpentan-2-yl)-3-methylbutanamide
CID 114300786
3-(carboxyamino)-5-methylhexanoic acid
CID 174574418
N-(1-chloro-4-methylpentan-2-yl)-3-methylpentanamide
CID 114876936
N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3,3-dimethoxypropanamide
CID 10609681
N-(1-hydroxy-4-methylpentan-2-yl)-3,4,4-trimethylpentanamide
CID 63834362
(4R)-4-acetamido-6-methyl-2-oxoheptanoic acid
CID 165355470
(3R)-3-hydroxy-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-oxohexanamide
CID 95790111
[(3S)-1-hydrazinyl-5-methyl-1-oxohexan-3-yl]carbamic acid
CID 174157890
tetrakis(3-methylbutanoate);zirconium(4+)
CID 158092417
calcium bis(3-methylbutanoate)
CID 6453767
(3R)-3-(decanoylamino)-5-methylhexanoic acid
CID 10380017

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3S)-3-azaniumylbutanoyl]amino]-5-methylhexanoate?
The IUPAC name of (3S)-3-[[(3S)-3-azaniumylbutanoyl]amino]-5-methylhexanoate (CID 90657166) is (3S)-3-[[(3S)-3-azaniumylbutanoyl]amino]-5-methylhexanoate.
What is the SMILES notation for (3S)-3-[[(3S)-3-azaniumylbutanoyl]amino]-5-methylhexanoate?
The canonical SMILES for (3S)-3-[[(3S)-3-azaniumylbutanoyl]amino]-5-methylhexanoate is CC(C)C[C@@H](CC(=O)[O-])NC(=O)C[C@H](C)[NH3+].
What is the InChIKey of (3S)-3-[[(3S)-3-azaniumylbutanoyl]amino]-5-methylhexanoate?
The InChIKey is YVNOSMHDDYFOEO-IUCAKERBSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-7(2)4-9(6-11(15)16)13-10(14)5-8(3)12/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1.
What are the key properties of (3S)-3-[[(3S)-3-azaniumylbutanoyl]amino]-5-methylhexanoate?
(3S)-3-[[(3S)-3-azaniumylbutanoyl]amino]-5-methylhexanoate has a molecular weight of 230.31 g/mol, XLogP of -1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3S)-3-azaniumylbutanoyl]amino]-5-methylhexanoate is sourced from PubChem (CID 90657166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).