(3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoic acid

C11H22N2O3 — CID 23630821

IUPAC(3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoic acid
SMILESCC(C)C[C@@H](CC(=O)O)NC(=O)C[C@H](C)N
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
LogP0.73
Rot. Bonds7

About (3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoic acid

(3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoic acid (PubChem CID 23630821) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is (3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoic acid
PubChem CID23630821
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name(3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoic acid
SMILESCC(C)C[C@@H](CC(=O)O)NC(=O)C[C@H](C)N
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
XLogP0.73
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoic acid (CID 23630821) is (3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoic acid is CC(C)C[C@@H](CC(=O)O)NC(=O)C[C@H](C)N.
What is the InChIKey of (3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoic acid?
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-aminobutanoyl]amino]-5-methylhexanoic acid?
(3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoic acid has a molecular weight of 230.31 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoic acid is sourced from PubChem (CID 23630821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).