(3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid

C11H22N2O3 — CID 65493919

IUPAC(3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC(=O)CCN)CC(=O)O
InChIInChI=1S/C11H22N2O3/c1-8(2)5-9(6-11(15)16)7-13-10(14)3-4-12/h8-9H,3-7,12H2,1-2H3,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyRYXXJHDYQWMNMW-VIFPVBQESA-N
MW230.31 g/mol
LogP0.59
Rot. Bonds8

About (3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid

(3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid (PubChem CID 65493919) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is (3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid
PubChem CID65493919
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name(3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC(=O)CCN)CC(=O)O
InChIInChI=1S/C11H22N2O3/c1-8(2)5-9(6-11(15)16)7-13-10(14)3-4-12/h8-9H,3-7,12H2,1-2H3,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyRYXXJHDYQWMNMW-VIFPVBQESA-N
XLogP0.59
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(6-amino-4-methylhexanoyl)amino]methyl]-5-methylhexanoic acid
CID 65493717
(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
5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid
CID 65494760
5-methyl-3-[(octanoylamino)methyl]hexanoic acid
CID 65492458
3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-5-methylhexanoic acid
CID 103156074
3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid
CID 65494349
(3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid
CID 103940346
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
(3S)-5-methyl-3-[(3-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid
CID 65493688
3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 104903629
CID 145148845
CID 145148845

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid (CID 65493919) is (3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid is CC(C)C[C@H](CNC(=O)CCN)CC(=O)O.
What is the InChIKey of (3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid?
The InChIKey is RYXXJHDYQWMNMW-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22N2O3/c1-8(2)5-9(6-11(15)16)7-13-10(14)3-4-12/h8-9H,3-7,12H2,1-2H3,(H,13,14)(H,15,16)/t9-/m0/s1.
What are the key properties of (3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid?
(3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid has a molecular weight of 230.31 g/mol, XLogP of 0.59, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid is sourced from PubChem (CID 65493919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).