(3S)-5-[butyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid

C11H22N2O3 — CID 59909388

IUPAC(3S)-5-[butyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid
SMILESCCCCN(C)CC(=O)[C@H](CC(=O)O)NC
InChIInChI=1S/C11H22N2O3/c1-4-5-6-13(3)8-10(14)9(12-2)7-11(15)16/h9,12H,4-8H2,1-3H3,(H,15,16)/t9-/m0/s1
InChIKeyQQUPAXBNGCTZSN-VIFPVBQESA-N
MW230.31 g/mol
LogP0.35
Rot. Bonds9

About (3S)-5-[butyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid

(3S)-5-[butyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid (PubChem CID 59909388) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is (3S)-5-[butyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-[butyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid
PubChem CID59909388
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name(3S)-5-[butyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid
SMILESCCCCN(C)CC(=O)[C@H](CC(=O)O)NC
InChIInChI=1S/C11H22N2O3/c1-4-5-6-13(3)8-10(14)9(12-2)7-11(15)16/h9,12H,4-8H2,1-3H3,(H,15,16)/t9-/m0/s1
InChIKeyQQUPAXBNGCTZSN-VIFPVBQESA-N
XLogP0.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[butyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid?
The IUPAC name of (3S)-5-[butyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid (CID 59909388) is (3S)-5-[butyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid.
What is the SMILES notation for (3S)-5-[butyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid?
The canonical SMILES for (3S)-5-[butyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid is CCCCN(C)CC(=O)[C@H](CC(=O)O)NC.
What is the InChIKey of (3S)-5-[butyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid?
The InChIKey is QQUPAXBNGCTZSN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22N2O3/c1-4-5-6-13(3)8-10(14)9(12-2)7-11(15)16/h9,12H,4-8H2,1-3H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (3S)-5-[butyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid?
(3S)-5-[butyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid has a molecular weight of 230.31 g/mol, XLogP of 0.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[butyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid is sourced from PubChem (CID 59909388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).